Crystallography Open Database

Information card for entry 4027397

Preview

Coordinates	4027397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O4
Calculated formula	C23 H22 N2 O4
SMILES	Oc1c([C@@]2(c3cc(OC)ccc3N[C@H](c3ccc(N(=O)=O)cc3)C2)C)cccc1.O(c1ccc2N[C@@H](c3ccc(N(=O)=O)cc3)C[C@](C)(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	9.1473 ± 0.0001 Å
b	22.6768 ± 0.0002 Å
c	10.6126 ± 0.0001 Å
α	90°
β	114.247 ± 0.001°
γ	90°
Cell volume	2007.19 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0285
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0752
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
178452 (current)	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.	4027397.cif
81479	2013-04-15	cif/ Adding structures of 4027397 via cif-deposit CGI script.	4027397.cif