Crystallography Open Database

Information card for entry 4034768

Preview

Coordinates	4034768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Br N6 O5 S3
Calculated formula	C25 H28 Br N6 O5 S3
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	5.68 ± 0.003 Å
b	8.711 ± 0.004 Å
c	15.304 ± 0.007 Å
α	74.081 ± 0.015°
β	83.934 ± 0.018°
γ	83.108 ± 0.019°
Cell volume	720.8 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1783
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
226291 (current)	2019-11-11	cif/ Adding structures of 4034768 via cif-deposit CGI script.	4034768.cif