Crystallography Open Database

Information card for entry 7120446

7120445 << 7120446 >> 7120447

Preview

Coordinates	7120446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Br N O2
Calculated formula	C30 H28 Br N O2
SMILES	Brc1ccc([C@@H]([C@H]2/C(=C3\C(=O)Nc4c3cccc4)CC[C@@H](C2)C)CC(=O)c2ccccc2)cc1
Title of publication	Highly Regio-, Diastereo- and Enantioselective Deracemization of Axially Chiral 3-Alkylideneoxindoles
Authors of publication	Mei, Hongjiang; Lin, Lili; Wang, Lifeng; Dai, Li; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chem. Commun.
Year of publication	2017
a	20.4694 ± 0.0006 Å
b	29.3171 ± 0.0007 Å
c	9.33198 ± 0.00018 Å
α	90°
β	90.778 ± 0.002°
γ	90°
Cell volume	5599.6 ± 0.2 Å³
Cell temperature	293.57 ± 0.1 K
Ambient diffraction temperature	293.57 ± 0.1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2186
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7120446.cif
198703	2017-07-14	cif/ Adding structures of 7120446 via cif-deposit CGI script.	7120446.cif