Crystallography Open Database

Information card for entry 1555373

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Structure parameters

Formula	C16 H13 N O2 S
Calculated formula	C16 H13 N O2 S
SMILES	S1(=O)(=O)N[C@@](c2c1cccc2)(CC#C)c1ccccc1
Title of publication	Silver-Catalyzed Enantioselective Propargylation Reactions of N-Sulfonylketimines.
Authors of publication	Osborne, Charlotte A.; Endean, Thomas B. D.; Jarvo, Elizabeth R.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5340 - 5343
a	10.7582 ± 0.0006 Å
b	10.7582 ± 0.0006 Å
c	11.4283 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1322.7 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
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.	1555373.cif
238573	2019-11-24	cif/ Adding structures of 1555373 via cif-deposit CGI script.	1555373.cif