Crystallography Open Database

Information card for entry 4036223

Preview

Coordinates	4036223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Cl2 F N3 O5
Calculated formula	C29 H21 Cl2 F N3 O5
SMILES	Fc1ccc(CN(C2C(=O)Nc3c(NC=2c2ccc4OCOc4c2)cccc3)C(=O)c2occc2)cc1.ClCCl
Title of publication	(Z)-Stereoselective Synthesis of Mono- and Bis-heterocyclic Benzimidazol-2-ones via Cascade Processes Coupled with the Ugi Multicomponent Reaction.
Authors of publication	Xu, Zhigang; Martinez-Ariza, Guillermo; Cappelli, Alexandra P.; Roberts, Sue A.; Hulme, Christopher
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9007 - 9015
a	11.3709 ± 0.0003 Å
b	13.2507 ± 0.0003 Å
c	17.985 ± 0.0004 Å
α	90°
β	94.6808 ± 0.0012°
γ	90°
Cell volume	2700.8 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
234413 (current)	2019-11-23	cif/ Adding structures of 4036223, 4036224, 4036225, 4036226, 4036227 via cif-deposit CGI script.	4036223.cif