Crystallography Open Database

Information card for entry 1553119

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Structure parameters

Formula	C16 H16 Cl I O S
Calculated formula	C16 H16 Cl I O S
SMILES	c1(cccc(c1c1c(cccc1)I)Cl)S(C(C)(C)C)=O
Title of publication	Atroposelective synthesis of axially chiral P,S-ligands based on arynes
Authors of publication	Berthelot-Bréhier, Anaïs; Panossian, Armen; Colobert, Françoise; Leroux, Frédéric R.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	634
a	7.6495 ± 0.0006 Å
b	12.803 ± 0.0013 Å
c	16.9343 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1658.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0358
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	1553119.cif
233613	2019-11-23	cif/ Adding structures of 1553119, 1553120, 1553121 via cif-deposit CGI script.	1553119.cif