Crystallography Open Database

Information card for entry 7158265

Preview

Coordinates	7158265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O2
Calculated formula	C13 H13 N O2
SMILES	O=C1[C@@]2(c3c(N(C2=O)C)cccc3)CCC1
Title of publication	Copper(i)-catalyzed asymmetric intramolecular C-arylation with ureas as the additives: highly enantioselective formation of spirooxindoles
Authors of publication	Ma, Haowen; Feng, Jiajie; Zhou, Wei; Chen, Chen; Deng, Zhuoji; Zhou, Fengtao; Ouyang, Yifan; Zhang, Xinhao; Cai, Qian
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2021
Journal volume	19
Journal issue	34
Pages of publication	7480 - 7484
a	8.8556 ± 0.0003 Å
b	6.92143 ± 0.00019 Å
c	9.428 ± 0.0003 Å
α	90°
β	111.887 ± 0.004°
γ	90°
Cell volume	536.22 ± 0.03 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 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	0.0404
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
268952 (current)	2021-09-06	cif/ Updating files of 7158265, 7158266, 7158267 Original log message: Adding full bibliography for 7158265--7158267.cif.	7158265.cif
268198	2021-08-25	cif/ Adding structures of 7158265, 7158266, 7158267 via cif-deposit CGI script.	7158265.cif