Crystallography Open Database

Information card for entry 4129705

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Structure parameters

Formula	C19 H25 N O3 S
Calculated formula	C19 H25 N O3 S
SMILES	C1[C@H]2C(=C(C)C)C(=O)C[C@@](CN1S(=O)(=O)c1ccc(cc1)C)(C2)C.C1[C@@H]2C(=C(C)C)C(=O)C[C@](CN1S(=O)(=O)c1ccc(cc1)C)(C2)C
Title of publication	(4+1) vs (4+2): Catalytic Intramolecular Coupling between Cyclobutanones and Trisubstituted Allenes via C-C Activation.
Authors of publication	Zhou, Xuan; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	42
Pages of publication	13715 - 13721
a	15.8192 ± 0.0002 Å
b	12.8096 ± 0.0002 Å
c	8.826 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1788.48 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129705.cif
240375	2019-11-25	cif/ Adding structures of 4129705 via cif-deposit CGI script.	4129705.cif