Crystallography Open Database

Information card for entry 1543005

Preview

Structure parameters

Formula	C23 H18 Br F O2 S
Calculated formula	C23 H18 Br F O2 S
SMILES	Br/C=C1/c2ccccc2[C@@H]([C@@H](S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1.Br/C=C1/c2ccccc2[C@H]([C@H](S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1
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	9.6011 ± 0.0004 Å
b	21.5757 ± 0.0008 Å
c	10.0691 ± 0.0004 Å
α	90°
β	109.771 ± 0.001°
γ	90°
Cell volume	1962.86 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0471
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1543005.cif
181396	2016-04-04	cif/ Adding structures of 1543005 via cif-deposit CGI script.	1543005.cif