Crystallography Open Database

Information card for entry 4031911

4031910 << 4031911 >> 4031912

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Structure parameters

Formula	C21 H17 Cl2 N O
Calculated formula	C21 H17 Cl2 N O
SMILES	Oc1c(c2c(cc1)cccc2)c1c(N)ccc2ccccc12.ClCCl
Title of publication	Gram Scale Conversion of R-BINAM to R-NOBIN.
Authors of publication	Patel, Darshan C.; Breitbach, Zachary S.; Woods, Ross M.; Lim, Yeeun; Wang, Andy; Jr, Frank W Foss; Armstrong, Daniel W.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1295 - 1299
a	9.0085 ± 0.0005 Å
b	11.9601 ± 0.0007 Å
c	16.9214 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1823.15 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.321
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031911.cif
177248	2016-03-04	cif/ Adding structures of 4031911 via cif-deposit CGI script.	4031911.cif