Crystallography Open Database

Information card for entry 4035113

Preview

Coordinates	4035113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 F N O2 S
Calculated formula	C19 H20 F N O2 S
SMILES	S(N1C(=O)Cc2c(cccc2)[C@@H]1c1cccc(F)c1)(=O)C(C)(C)C
Title of publication	Approach to Chiral 1-Substituted Isoquinolone and 3-Substituted Isoindolin-1-one by Addition-Cyclization Process.
Authors of publication	Zhou, Wen; Zhang, Yan-Xue; Nie, Xiao-Di; Si, Chang-Mei; Sun, Xun; Wei, Bang-Guo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	9879 - 9889
a	8.4084 ± 0.0008 Å
b	13.5716 ± 0.0013 Å
c	15.4024 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1757.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0669
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
226599 (current)	2019-11-11	cif/ Adding structures of 4035113 via cif-deposit CGI script.	4035113.cif