Crystallography Open Database

Information card for entry 1543007

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Structure parameters

Formula	C28 H23 Br O2 S
Calculated formula	C28 H23 Br O2 S
SMILES	Br/C=C\1c2c([C@H]([C@H](S(=O)(=O)c3ccc(C)cc3)C1)c1ccccc1)c1ccccc1cc2.Br/C=C1/c2c([C@@H]([C@@H](S(=O)(=O)c3ccc(C)cc3)C1)c1ccccc1)c1ccccc1cc2
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	11.5248 ± 0.0007 Å
b	26.0897 ± 0.0017 Å
c	15.4151 ± 0.001 Å
α	90°
β	93.083 ± 0.002°
γ	90°
Cell volume	4628.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1419
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2332
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1543007.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1543007.cif
181398	2016-04-04	cif/ Adding structures of 1543007 via cif-deposit CGI script.	1543007.cif