Crystallography Open Database

Information card for entry 1503150

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Structure parameters

Formula	C17 H15 Br O2
Calculated formula	C17 H15 Br O2
SMILES	Brc1ccc(C(=O)O[C@@H]2C=C[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)cc1
Title of publication	C1-symmetric dicyclopentadienes as new chiral diene ligands for asymmetric rhodium-catalyzed arylation of N-tosylarylimines.
Authors of publication	Shao, Cheng; Yu, Hong-Jie; Wu, Nuo-Yi; Feng, Chen-Guo; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3820 - 3823
a	6.8149 ± 0.001 Å
b	14.637 ± 0.002 Å
c	14.679 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1464.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503150.cif
176729	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.	1503150.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503150.cif
37042	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503150 via cif-deposit CGI script.	1503150.cif