Crystallography Open Database

Information card for entry 1558531

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Structure parameters

Formula	C16 H19 N O3 S
Calculated formula	C16 H19 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]([C@H]2C(=O)CC[C@@H]1C2)C=C)c1ccccc1
Title of publication	Dual catalytic enantioselective desymmetrization of allene-tethered cyclohexanones
Authors of publication	Zhang, Lin; Yamazaki, Ken; Leitch, Jamie A.; Manzano, Ruben; Atkinson, Victoria A. M.; Hamlin, Trevor A.; Dixon, Darren J.
Journal of publication	Chemical Science
Year of publication	2020
a	9.726 ± 0.0002 Å
b	11.7737 ± 0.0003 Å
c	13.0343 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1492.57 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0328
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for all reflections	0.0759
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	0.9981
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558531.cif
254097	2020-07-08	cif/ Adding structures of 1558531 via cif-deposit CGI script.	1558531.cif