Crystallography Open Database

Information card for entry 4027398

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Structure parameters

Formula	C23 H20 N2 O2
Calculated formula	C23 H20 N2 O2
SMILES	O(c1ccc2N[C@H](c3ccc(cc3)C#N)C[C@@H](c2c1)c1c(O)cccc1)C
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	7.4794 ± 0.0004 Å
b	5.8669 ± 0.0003 Å
c	21.0058 ± 0.0013 Å
α	90°
β	95.322 ± 0.005°
γ	90°
Cell volume	917.78 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1052
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.	4027398.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.	4027398.cif
81480	2013-04-15	cif/ Adding structures of 4027398 via cif-deposit CGI script.	4027398.cif