The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation x-ray powder diffraction data

R J Cernik; A K Cheetham; C K Prout; D J Watkin; A P Wilkinson; B T M Willis

doi:10.1107/s0021889890013486

The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation x-ray powder diffraction data

R J Cernik
, A K Cheetham
, C K Prout
, D J Watkin
, A P Wilkinson
, B T M Willis

Research output: Contribution to journal › Article › peer-review

Abstract

Cimetidine in monoclinic, space group P21/n, with a 10.7029(3), b 18.8262(1), c 6.8266(2) Å, and β 111.306(2)°; Z = 4. The data were auto-indexed and the integrated intensities were obtained by pattern decompn. The structure was solved by direct methods followed by iterative cycles of least-squares refinement and Fourier syntheses. All 17 non-H atoms were located. The structure was then refined using the Rietveld method. A difference Fourier synthesis after the convergence of the non-H-atom model showed pos. electron d. at the expected positions of all 16 H atoms, 10 of which were significantly above the background. The H atoms were allowed to refine unconstrained and the final RI = 1.9, Rwp = 8.5 and Rex = 6.9%; the equiv. R factors without the H atoms were RI = 10.3 and Rwp = 16.2%, demonstrating the significant contribution of the H atoms to the profile. At. coordinates are given. [on SciFinder(R)]

Original language	English
Pages (from-to)	222-6
Number of pages	215
Journal	J. Appl. Crystallogr.
Volume	24
Issue number	3
DOIs	https://doi.org/10.1107/s0021889890013486
Publication status	Published - 1991

Keywords

Crystal structure
Molecular structure (of cimetidine)
mol structure cimetidine

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10.1107/s0021889890013486

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@article{10c06fe0d7ca4ced8c0922ef5c7c9648,

title = "The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation x-ray powder diffraction data",

abstract = "Cimetidine in monoclinic, space group P21/n, with a 10.7029(3), b 18.8262(1), c 6.8266(2) {\AA}, and β 111.306(2)°; Z = 4. The data were auto-indexed and the integrated intensities were obtained by pattern decompn. The structure was solved by direct methods followed by iterative cycles of least-squares refinement and Fourier syntheses. All 17 non-H atoms were located. The structure was then refined using the Rietveld method. A difference Fourier synthesis after the convergence of the non-H-atom model showed pos. electron d. at the expected positions of all 16 H atoms, 10 of which were significantly above the background. The H atoms were allowed to refine unconstrained and the final RI = 1.9, Rwp = 8.5 and Rex = 6.9\%; the equiv. R factors without the H atoms were RI = 10.3 and Rwp = 16.2\%, demonstrating the significant contribution of the H atoms to the profile. At. coordinates are given. [on SciFinder(R)]",

keywords = "Crystal structure, Molecular structure (of cimetidine), mol structure cimetidine",

author = "Cernik, \{R J\} and Cheetham, \{A K\} and Prout, \{C K\} and Watkin, \{D J\} and Wilkinson, \{A P\} and Willis, \{B T M\}",

note = "CAN 115:19139 Crystallography and Liquid Crystals 51481-61-9 (Cimetidine) Role: PRP (Properties) (crystal structure of, from powder diffraction data)",

year = "1991",

doi = "10.1107/s0021889890013486",

language = "English",

volume = "24",

pages = "222--6",

journal = "J. Appl. Crystallogr.",

issn = "0021-8898",

publisher = "International Union of Crystallography",

number = "3",

}

TY - JOUR

T1 - The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation x-ray powder diffraction data

AU - Cernik, R J

AU - Cheetham, A K

AU - Prout, C K

AU - Watkin, D J

AU - Wilkinson, A P

AU - Willis, B T M

N1 - CAN 115:19139 Crystallography and Liquid Crystals 51481-61-9 (Cimetidine) Role: PRP (Properties) (crystal structure of, from powder diffraction data)

PY - 1991

Y1 - 1991

N2 - Cimetidine in monoclinic, space group P21/n, with a 10.7029(3), b 18.8262(1), c 6.8266(2) Å, and β 111.306(2)°; Z = 4. The data were auto-indexed and the integrated intensities were obtained by pattern decompn. The structure was solved by direct methods followed by iterative cycles of least-squares refinement and Fourier syntheses. All 17 non-H atoms were located. The structure was then refined using the Rietveld method. A difference Fourier synthesis after the convergence of the non-H-atom model showed pos. electron d. at the expected positions of all 16 H atoms, 10 of which were significantly above the background. The H atoms were allowed to refine unconstrained and the final RI = 1.9, Rwp = 8.5 and Rex = 6.9%; the equiv. R factors without the H atoms were RI = 10.3 and Rwp = 16.2%, demonstrating the significant contribution of the H atoms to the profile. At. coordinates are given. [on SciFinder(R)]

AB - Cimetidine in monoclinic, space group P21/n, with a 10.7029(3), b 18.8262(1), c 6.8266(2) Å, and β 111.306(2)°; Z = 4. The data were auto-indexed and the integrated intensities were obtained by pattern decompn. The structure was solved by direct methods followed by iterative cycles of least-squares refinement and Fourier syntheses. All 17 non-H atoms were located. The structure was then refined using the Rietveld method. A difference Fourier synthesis after the convergence of the non-H-atom model showed pos. electron d. at the expected positions of all 16 H atoms, 10 of which were significantly above the background. The H atoms were allowed to refine unconstrained and the final RI = 1.9, Rwp = 8.5 and Rex = 6.9%; the equiv. R factors without the H atoms were RI = 10.3 and Rwp = 16.2%, demonstrating the significant contribution of the H atoms to the profile. At. coordinates are given. [on SciFinder(R)]

KW - Crystal structure

KW - Molecular structure (of cimetidine)

KW - mol structure cimetidine

U2 - 10.1107/s0021889890013486

DO - 10.1107/s0021889890013486

M3 - Article

SN - 0021-8898

VL - 24

SP - 222

EP - 226

JO - J. Appl. Crystallogr.

JF - J. Appl. Crystallogr.

IS - 3

ER -

The structure of cimetidine (C10H16N6S) solved from synchrotron-radiation x-ray powder diffraction data

Abstract

Keywords

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