Crystallography Open Database

Information card for entry 1543008

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Structure parameters

Formula	C24 H21 Br O2 S
Calculated formula	C24 H21 Br O2 S
SMILES	Br/C=C/1C[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)c2ccccc12.Br/C=C/1C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)c2ccccc12
Title of publication	Synthesis of 1-Aryltetralins and 1-Arylnaphthalenes via (4 + 2) Annulation of β-Ketosulfones with Styryl Bromides.
Authors of publication	Chang, Meng-Yang; Cheng, Yu-Chieh
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1682 - 1685
a	9.812 ± 0.0004 Å
b	10.5329 ± 0.0005 Å
c	11.5586 ± 0.0006 Å
α	97.807 ± 0.002°
β	101.735 ± 0.002°
γ	116.313 ± 0.002°
Cell volume	1013.06 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543008.cif
181399	2016-04-04	cif/ Adding structures of 1543008 via cif-deposit CGI script.	1543008.cif