Crystallography Open Database

Information card for entry 4035114

Preview

Coordinates	4035114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N O4 S
Calculated formula	C26 H25 N O4 S
SMILES	S(N1C(=O)Cc2c(cc3OCOc3c2)[C@@H]1c1ccc(cc1)c1ccccc1)(=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	10.9996 ± 0.0005 Å
b	44.458 ± 0.002 Å
c	11.2795 ± 0.0005 Å
α	90°
β	108.675 ± 0.002°
γ	90°
Cell volume	5225.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
226600 (current)	2019-11-11	cif/ Adding structures of 4035114 via cif-deposit CGI script.	4035114.cif