Crystallography Open Database

Information card for entry 4126577

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Structure parameters

Formula	C28 H29 N O2 S
Calculated formula	C28 H29 N O2 S
SMILES	Cc1ccc(cc1)S(=O)(=O)N1[C@@H]([C@]([C@@H](c2c1cccc2)C=C)(c1ccccc1)C)CC=C
Title of publication	Sequential Visible-Light Photoactivation and Palladium Catalysis Enabling Enantioselective [4+2] Cycloadditions.
Authors of publication	Li, Miao-Miao; Wei, Yi; Liu, Jie; Chen, Hong-Wei; Lu, Liang-Qiu; Xiao, Wen-Jing
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.3068 ± 0.0002 Å
b	14.5755 ± 0.0003 Å
c	15.4152 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2315.78 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0281
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	1.54178 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.	4126577.cif
201921	2017-10-12	cif/ Adding structures of 4126577 via cif-deposit CGI script.	4126577.cif