Crystallography Open Database

Information card for entry 4027402

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Structure parameters

Formula	C24 H23 Cl2 N O3
Calculated formula	C24 H23 Cl2 N O3
SMILES	Clc1c(Cl)ccc([C@H]2Nc3c([C@@](c4c(O)ccc(OC)c4)(C2)C)cc(OC)cc3)c1
Title of publication	An Asymmetric Organocatalytic Povarov Reaction with 2-Hydroxystyrenes
Authors of publication	Feng Shi; Gui-Juan Xing; Zhong-Lin Tao; Shi-Wei Luo; Shu-Jiang Tu; Liu-Zhu Gong
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6970 - 6979
a	10.5822 ± 0.0006 Å
b	13.911 ± 0.0011 Å
c	14.6147 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2151.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.094
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027402.cif
178453	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027402.cif
81484	2013-04-15	cif/ Adding structures of 4027402 via cif-deposit CGI script.	4027402.cif