Crystallography Open Database

Information card for entry 4515766

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Structure parameters

Formula	C32 H39 N O4 S
Calculated formula	C32 H39 N O4 S
SMILES	S(=O)(=O)(N1C[C@H](Oc2c([C@H]1c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc2)C=C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H](Oc2c([C@@H]1c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)cccc2)C=C)c1ccc(cc1)C
Title of publication	Metal-Catalyzed (4 + 3) Cyclization of Vinyl Aziridines withpara-Quinone Methide Derivatives
Authors of publication	Jiang, Fei; Yuan, Fu-Ru; Jin, Li-Wen; Mei, Guang-Jian; Shi, Feng
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10234
a	11.7118 ± 0.0006 Å
b	39.9043 ± 0.0017 Å
c	6.266 ± 0.0003 Å
α	90°
β	97.254 ± 0.002°
γ	90°
Cell volume	2905 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515766.cif
225891	2019-11-10	cif/ Adding structures of 4515766 via cif-deposit CGI script.	4515766.cif