Crystallography Open Database

Information card for entry 7118444

Preview

Structure parameters

Formula	C15 H21 N O S
Calculated formula	C15 H21 N O S
SMILES	S=C(N1[C@H]([C@H](O)c2ccccc2)CC1)C(C)(C)C.S=C(N1[C@@H]([C@@H](O)c2ccccc2)CC1)C(C)(C)C
Title of publication	Mechanistic interrogation of the asymmetric lithiation-trapping of N-thiopivaloyl azetidine and pyrrolidine.
Authors of publication	Rayner, Peter J.; Smith, Joshua C.; Denneval, Charline; O'Brien, Peter; Clarke, Paul A.; Horan, Richard A. J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	7
Pages of publication	1354 - 1357
a	8.24752 ± 0.0001 Å
b	12.7555 ± 0.00014 Å
c	13.60131 ± 0.00017 Å
α	90°
β	100.427 ± 0.0012°
γ	90°
Cell volume	1407.24 ± 0.03 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7118444.cif
174467	2016-01-15	cif/ Adding structures of 7118444, 7118445, 7118446, 7118447 via cif-deposit CGI script.	7118444.cif