Crystallography Open Database

Information card for entry 7158267

Preview

Coordinates	7158267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	O=C1N(CC[C@@]21c1c(N(C2=O)C)cccc1)C
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	6.956 ± 0.0002 Å
b	8.4636 ± 0.0003 Å
c	19.6496 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1156.83 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0374
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7158267.cif
268198	2021-08-25	cif/ Adding structures of 7158265, 7158266, 7158267 via cif-deposit CGI script.	7158267.cif