Crystallography Open Database

Information card for entry 4027470

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Structure parameters

Formula	C28 H34 N2 O3 S2
Calculated formula	C28 H34 N2 O3 S2
SMILES	S(=O)(NC12CC3C4C(C1)C1C(C2)C3CC(C1)C4)(=NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
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	10.505 ± 0.002 Å
b	24.665 ± 0.004 Å
c	11.273 ± 0.002 Å
α	90°
β	116.31 ± 0.01°
γ	90°
Cell volume	2618.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0551
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027470.cif
178453	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.	4027470.cif
81552	2013-04-15	cif/ Adding structures of 4027470 via cif-deposit CGI script.	4027470.cif