Crystallography Open Database

Information card for entry 4513722

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Structure parameters

Formula	C23 H20 O2 S
Calculated formula	C23 H20 O2 S
SMILES	S(c1ccccc1)[C@@H](c1ccccc1)[C@H](C(=O)c1ccccc1)C(=O)C.S(c1ccccc1)[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)C(=O)C
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	5.5396 ± 0.0007 Å
b	10.8167 ± 0.0013 Å
c	17.091 ± 0.002 Å
α	72.01 ± 0.006°
β	81.369 ± 0.006°
γ	78.119 ± 0.006°
Cell volume	949 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4513722.cif
170706	2015-12-04	cif/ Adding structures of 4513722 via cif-deposit CGI script.	4513722.cif