Crystallography Open Database

Information card for entry 7155062

Preview

Coordinates	7155062.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NA
Chemical name	Bicyclic benzimidazole nucleoside
Formula	C14 H13 Cl N2 O3
Calculated formula	C14 H15 Cl N2 O4
SMILES	Clc1n(c2ccccc2n1)[C@@H]1O[C@H]2[C@](O)(CC=C2)[C@H]1O.O
Title of publication	Antiproliferative activity of bicyclic benzimidazole nucleosides: synthesis, DNA-binding and cell cycle analysis.
Authors of publication	Sontakke, Vyankat A.; Lawande, Pravin P.; Kate, Anup N.; Khan, Ayesha; Joshi, Rakesh; Kumbhar, Anupa A.; Shinde, Vaishali S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	17
Pages of publication	4136 - 4145
a	13.7554 ± 0.0004 Å
b	18.6455 ± 0.0005 Å
c	5.3891 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1382.18 ± 0.06 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
182791 (current)	2016-05-06	cif/ Updating files of 7155061, 7155062 Original log message: Adding full bibliography for 7155061--7155062.cif.	7155062.cif
181844	2016-04-06	cif/ Adding structures of 7155061, 7155062 via cif-deposit CGI script.	7155062.cif