Crystallography Open Database

Information card for entry 4028715

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Structure parameters

Formula	C17 H20 N2 O2 S
Calculated formula	C17 H20 N2 O2 S
SMILES	S(=O)(=O)(N1C[C@@H]([C@@H](C1)C(=C\C)/C#N)C=C)c1ccc(C)cc1
Title of publication	Regioselective Hydronickelation of Allenes and Its Application to the Hydrocyanative Carbocyclization Reaction of Allene-Ynes and Bis-Allenes
Authors of publication	Yuka Amako; Hiroto Hori; Shigeru Arai; Atsushi Nishida
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10763 - 10775
a	6.56651 ± 0.00013 Å
b	11.1912 ± 0.0003 Å
c	22.4202 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1647.6 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0591
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4028715.cif
178466	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 4/02/87.	4028715.cif
94959	2014-01-28	cif/ Adding structures of 4028715 via cif-deposit CGI script.	4028715.cif