Crystallography Open Database

Information card for entry 4514664

Preview

Coordinates	4514664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N
Calculated formula	C20 H21 N
SMILES	N1(c2ccccc2[C@@]2(C)CC(=C(c3ccccc3)[C@@H]12)C)C.N1(c2ccccc2[C@]2(C)CC(=C(c3ccccc3)[C@H]12)C)C
Title of publication	Ni-Catalyzed Regio- and Enantioselective Domino Reductive Cyclization: One-Pot Synthesis of 2,3-Fused Cyclopentannulated Indolines
Authors of publication	Ping, Yuanyuan; Wang, Kuai; Pan, Qi; Ding, Zhengtian; Zhou, Zhijun; Guo, Ya; Kong, Wangqing
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7335
a	10.3039 ± 0.0015 Å
b	11.9306 ± 0.0018 Å
c	12.985 ± 0.002 Å
α	90°
β	90.816 ± 0.004°
γ	90°
Cell volume	1596.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0564
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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
219843 (current)	2019-10-28	cif/ Adding structures of 4514664 via cif-deposit CGI script.	4514664.cif