Crystallography Open Database

Information card for entry 4035407

Preview

Coordinates	4035407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O3 S
Calculated formula	C19 H16 N2 O3 S
SMILES	s1cc([C@H]2N(c3ccc(C)cc3)C(=O)c3n(ccc3)[C@@H]2C(=O)O)cc1.s1cc([C@@H]2N(c3ccc(C)cc3)C(=O)c3n(ccc3)[C@H]2C(=O)O)cc1
Title of publication	Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction.
Authors of publication	Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12722 - 12733
a	7.7036 ± 0.0002 Å
b	8.6989 ± 0.0003 Å
c	24.457 ± 0.0009 Å
α	90°
β	94.376 ± 0.003°
γ	90°
Cell volume	1634.16 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0458
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
226865 (current)	2019-11-11	cif/ Adding structures of 4035407 via cif-deposit CGI script.	4035407.cif