Crystallography Open Database

Information card for entry 1520514

1520513 << 1520514 >> 1520515

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Structure parameters

Formula	C20 H24 O4 S
Calculated formula	C20 H24 O4 S
SMILES	C[C@]1(CC[C@@H]([C@](C1)(c1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)O.C[C@@]1(CC[C@H]([C@@](C1)(c1ccccc1)O)S(=O)(=O)c1ccc(cc1)C)O
Title of publication	Synthesis of Substituted Benzenes via Bi(OTf)3-Mediated Intramolecular Carbonyl Allylation of α-Prenyl or α-Geranyl β-Arylketosulfones.
Authors of publication	Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3142 - 3145
a	11.2988 ± 0.0018 Å
b	5.7063 ± 0.0009 Å
c	14.045 ± 0.002 Å
α	90°
β	102.129 ± 0.004°
γ	90°
Cell volume	885.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0292
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520514.cif
140267	2015-07-05	cif/ Updating files of 1520513, 1520514, 1520515, 1520516, 1520517 Original log message: Adding full bibliography for 1520513--1520517.cif.	1520514.cif
139106	2015-06-12	cif/ Adding structures of 1520514 via cif-deposit CGI script.	1520514.cif