Crystallography Open Database

Information card for entry 1517909

Preview

Coordinates	1517909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Br N O3
Calculated formula	C20 H14 Br N O3
SMILES	Brc1ccc2N(C(=O)C3(OC(=O)C=C3c3ccccc3)c2c1)CC=C
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	10.8259 ± 0.0006 Å
b	13.7106 ± 0.0004 Å
c	15.0874 ± 0.0008 Å
α	90°
β	129.379 ± 0.003°
γ	90°
Cell volume	1730.99 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517909.cif
124595	2014-10-06	cif/ Adding structures of 1517909, 1517910 via cif-deposit CGI script.	1517909.cif