Crystallography Open Database

Information card for entry 7118231

Preview

Coordinates	7118231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Br Cl2 N2 O5
Calculated formula	C27 H21 Br Cl2 N2 O5
SMILES	Brc1cc2[C@@]3(c4c(cc(OC)c(OC)c4)C(=C[C@H]3CN(=O)=O)c3ccccc3)C(=O)Nc2cc1.ClCCl
Title of publication	Sequential Au(i)/chiral tertiary amine catalysis: a tandem C-H functionalization of anisoles or a thiophene/asymmetric Michael addition sequence to quaternary oxindoles.
Authors of publication	Cao, Zhong-Yan; Zhao, Yu-Lei; Zhou, Jian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2537 - 2540
a	12.315 ± 0.0002 Å
b	13.9146 ± 0.0003 Å
c	15.2049 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2605.49 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
175877 (current)	2016-02-04	cif/ Updating files of 7118230, 7118231 Original log message: Adding full bibliography for 7118230--7118231.cif.	7118231.cif
171861	2016-01-01	cif/ Adding structures of 7118230, 7118231 via cif-deposit CGI script.	7118231.cif