Crystallography Open Database

Information card for entry 1513154

Preview

Structure parameters

Formula	C19 H17 Br O2
Calculated formula	C19 H17 Br O2
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@H]([C@@H](c3c2cccc3)C=C)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@@H]([C@H](c3c2cccc3)C=C)C)cc1
Title of publication	Enantioselective Synthesis of 2,3-Disubstituted Indanones via Pd-Catalyzed Intramolecular Asymmetric Allylic Alkylation of Ketones
Authors of publication	Li, Xiao-Hui; Zheng, Bao-Hui; Ding, Chang-Hua; Hou, Xue-Long
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6086
a	8.684 ± 0.003 Å
b	9.003 ± 0.003 Å
c	10.901 ± 0.004 Å
α	88.522 ± 0.006°
β	81.148 ± 0.007°
γ	76.868 ± 0.005°
Cell volume	820.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513154.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.	1513154.cif
91732	2013-12-13	cif/ Adding structures of 1513154 via cif-deposit CGI script.	1513154.cif