Crystallography Open Database

Information card for entry 4027476

Preview

Coordinates	4027476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O8 S2
Calculated formula	C22 H23 N3 O8 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	5.7918 ± 0.0001 Å
b	17.1657 ± 0.0005 Å
c	25.058 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2491.27 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0895
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4027476.cif
81558	2013-04-15	cif/ Adding structures of 4027476 via cif-deposit CGI script.	4027476.cif