Crystallography Open Database

Information card for entry 4027399

Preview

Structure parameters

Formula	C22 H20 Cl N O2
Calculated formula	C22 H20 Cl N O2
SMILES	Clc1ccc(cc1)[C@H]1Nc2c([C@@H](c3c(O)cccc3)C1)cc(OC)cc2
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	7.5942 ± 0.0004 Å
b	5.8783 ± 0.0003 Å
c	20.3254 ± 0.0009 Å
α	90°
β	93.956 ± 0.004°
γ	90°
Cell volume	905.18 ± 0.08 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4027399.cif
178452	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 4/02/73.	4027399.cif
81481	2013-04-15	cif/ Adding structures of 4027399 via cif-deposit CGI script.	4027399.cif