Crystallography Open Database

Information card for entry 7001801

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Structure parameters

Formula	C23 H25 O3 P S
Calculated formula	C23 H25 O3 P S
SMILES	S(CCP(=O)(CO)CO)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The water-soluble Roussin's red ester acting as a potential photochemical NO-delivery agent: Photolysis reactions, DNA cleavage and anticancer activity
Authors of publication	Chang, Han-Hun; Huang, Hung-Jen; Ho, Yun-Lung; Wen, Yu-Der; Huang, Wei-Ning; Chiou, Show-Jen
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	32
Pages of publication	6396 - 6402
a	7.0066 ± 0.0001 Å
b	34.1821 ± 0.0007 Å
c	9.0994 ± 0.0002 Å
α	90°
β	112.913 ± 0.001°
γ	90°
Cell volume	2007.36 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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