Crystallography Open Database

Information card for entry 1517910

Preview

Coordinates	1517910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O3
Calculated formula	C20 H19 N O3
SMILES	O=C1N(c2c([C@]31OC(=O)C[C@H]3c1ccccc1)cccc2)CCC
Title of publication	Chiral Spirooxindole-Butenolide Synthesis through Asymmetric N-Heterocyclic Carbene-Catalyzed Formal (3 + 2) Annulation of 3-Bromoenals and Isatins.
Authors of publication	Zheng, Chenguang; Yao, Weijun; Zhang, Yucheng; Ma, Cheng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5028 - 5031
a	15.4159 ± 0.00012 Å
b	15.4159 ± 0.00012 Å
c	15.6014 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3707.67 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1517910.cif
124595	2014-10-06	cif/ Adding structures of 1517909, 1517910 via cif-deposit CGI script.	1517910.cif