Crystallography Open Database

Information card for entry 4513721

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Structure parameters

Formula	C23 H20 O4 S
Calculated formula	C23 H20 O4 S
SMILES	S(=O)(=O)([C@@H]([C@@H](C(=O)c1ccccc1)C(=O)C)c1ccccc1)c1ccccc1.S(=O)(=O)([C@H]([C@H](C(=O)c1ccccc1)C(=O)C)c1ccccc1)c1ccccc1
Title of publication	Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.
Authors of publication	Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.
Journal of publication	ACS combinatorial science
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	671 - 681
a	5.614 ± 0.002 Å
b	32.096 ± 0.012 Å
c	11.011 ± 0.002 Å
α	90°
β	101.47 ± 0.03°
γ	90°
Cell volume	1944.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4513721.cif
170705	2015-12-04	cif/ Adding structures of 4513721 via cif-deposit CGI script.	4513721.cif