Crystallography Open Database

Information card for entry 1513128

Preview

Coordinates	1513128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 Br O6 S2
Calculated formula	C28 H25 Br O6 S2
SMILES	Brc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]3C(=C2C(=O)OC)[C@H]([C@@H]3S(=O)(=O)c2ccccc2)C)cc1.Brc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]3C(=C2C(=O)OC)[C@@H]([C@H]3S(=O)(=O)c2ccccc2)C)cc1
Title of publication	Phosphine-Catalyzed Domino Reaction: An Efficient Method for the Synthesis of Bicyclo[3.2.0]heptenes Skeleton.
Authors of publication	Zheng, Jie; Huang, You; Li, Zhengming
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5758 - 5761
a	17.494 ± 0.0015 Å
b	10.8153 ± 0.0008 Å
c	27.104 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5128.2 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513128.cif
91715	2013-12-13	cif/ Adding structures of 1513128 via cif-deposit CGI script.	1513128.cif