Crystallography Open Database

Information card for entry 1520515

1520514 << 1520515 >> 1520516

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Structure parameters

Formula	C25 H29 N O5 S
Calculated formula	C25 H29 N O5 S
SMILES	[C@]12(C[C@@H]3CCCC([C@]3(C[C@@H]1S(=O)(=O)c1ccc(C)cc1)O2)(C)C)c1ccc(cc1)N(=O)=O.[C@@]12(C[C@H]3CCCC([C@@]3(C[C@H]1S(=O)(=O)c1ccc(C)cc1)O2)(C)C)c1ccc(cc1)N(=O)=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	22.419 ± 0.008 Å
b	52.094 ± 0.018 Å
c	7.523 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8786 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1520515.cif
140267	2015-07-05	cif/ Updating files of 1520513, 1520514, 1520515, 1520516, 1520517 Original log message: Adding full bibliography for 1520513--1520517.cif.	1520515.cif
139107	2015-06-12	cif/ Adding structures of 1520515 via cif-deposit CGI script.	1520515.cif