Crystallography Open Database

Information card for entry 7117463

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Structure parameters

Formula	C11 H18 N2 O
Calculated formula	C11 H18 N2 O
SMILES	O=C(N(C(C)C)C(C)C)/C(=C\C#N)C
Title of publication	Rhodium(III)-catalyzed cyanation of vinylic C–H bonds: N-cyano-N-phenyl-p-toluenesulfonamide as a cyanation reagent
Authors of publication	Su, Wei; Gong, Tian-Jun; Xiao, Bin; Fu, Yao
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	59
Pages of publication	11848 - 11851
a	7.3992 ± 0.0004 Å
b	9.2492 ± 0.0007 Å
c	18.3176 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1253.6 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.0624
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117463.cif
209765	2018-08-16	cif/7/11/ Updating bibliography in entries 7117463, 7117610. Marking entry 7117610 as a duplicate of entry 7117463.	7117463.cif
148144	2015-07-12	cif/ Adding structures of 7117463 via cif-deposit CGI script.	7117463.cif