Crystallography Open Database

Information card for entry 4027474

Preview

Coordinates	4027474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Cl3 N2 O5 S2
Calculated formula	C26 H31 Cl3 N2 O5 S2
Title of publication	Intermolecular C-H Amination of Complex Molecules: Insights into the Factors Governing the Selectivity
Authors of publication	Camille Lescot; Benjamin Darses; Florence Collet; Pascal Retailleau; Philippe Dauban
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7232 - 7240
a	6.285 ± 0.001 Å
b	17.836 ± 0.003 Å
c	27.578 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3091.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1087
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2292
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027474.cif
81556	2013-04-15	cif/ Adding structures of 4027474 via cif-deposit CGI script.	4027474.cif