Crystallography Open Database

Information card for entry 4034769

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Coordinates	4034769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl2 N7 O3 S
Calculated formula	C22 H19 Cl2 N7 O3 S
Title of publication	One-Pot Synthesis of 7-(Benzimidazol-2-yl)thioxolumazine and -lumazine Derivatives via H<sub>2</sub>SO<sub>4</sub>-Catalyzed Rearrangement of Quinoxalinones When Exposed to 5,6-Diamino-2-mercapto- and 2,5,6-Triaminopyrimidin-4-ols.
Authors of publication	Mamedov, Vakhid A.; Zhukova, Nataliya A.; Gubaidullin, Aidar T.; Syakaev, Victor V.; Kadyrova, Milyausha S.; Beschastnova, Tat'yana N.; Bazanova, Olga B.; Rizvanov, Il Dar Kh; Latypov, Shamil K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	14942 - 14953
a	15.5695 ± 0.0018 Å
b	10.944 ± 0.0012 Å
c	14.1194 ± 0.0018 Å
α	90°
β	95.015 ± 0.007°
γ	90°
Cell volume	2396.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1732
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
226292 (current)	2019-11-11	cif/ Adding structures of 4034769 via cif-deposit CGI script.	4034769.cif