Crystallography Open Database

Information card for entry 4032850

Preview

Coordinates	4032850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O4 S
Calculated formula	C15 H16 O4 S
SMILES	S(=O)(=O)(CC(OO)c1ccccc1)c1ccc(cc1)C
Title of publication	One-Pot Synthesis of β-Hydroxysulfones and Its Application in the Preparation of Anticancer Drug Bicalutamide.
Authors of publication	Wang, Yajun; Jiang, Wei; Huo, Congde
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	19
Pages of publication	10628 - 10634
a	9.4351 ± 0.0007 Å
b	5.8009 ± 0.0003 Å
c	13.4209 ± 0.0014 Å
α	90°
β	103.224 ± 0.01°
γ	90°
Cell volume	715.08 ± 0.1 Å³
Cell temperature	289.6 ± 0.2 K
Ambient diffraction temperature	289.6 ± 0.2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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