Crystallography Open Database

Information card for entry 4034770

Preview

Coordinates	4034770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N7 O6 S
Calculated formula	C18 H21 N7 O6 S
SMILES	C1(=S)Nc2c(C(=O)N1)nc(c(C(=O)Nc1cccnc1N)n2)c1ccccc1.O.O.O.O
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	6.623 ± 0.003 Å
b	18.287 ± 0.009 Å
c	33.616 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	4071 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.398
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	0.852
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226293 (current)	2019-11-11	cif/ Adding structures of 4034770 via cif-deposit CGI script.	4034770.cif