Crystallography Open Database

Information card for entry 1547613

Preview

Coordinates	1547613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O2
Calculated formula	C18 H15 Br O2
SMILES	Brc1ccc2c(C[C@](O)(C2=O)[C@H](C=C)c2ccccc2)c1
Title of publication	Ir/Zn Dual Catalysis: Enantioselective and Diastereodivergent α-Allylation of Unprotected α-Hydroxy Indanones.
Authors of publication	He, Rui; Liu, Penglin; Huo, Xiaohong; Zhang, Wanbin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5513 - 5516
a	8.6567 ± 0.0002 Å
b	13.8347 ± 0.0004 Å
c	25.4021 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3042.23 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0601
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202821 (current)	2017-11-07	cif/ Updating files of 1547611, 1547612, 1547613, 1547614 Original log message: Adding full bibliography for 1547611--1547614.cif.	1547613.cif
201836	2017-10-07	cif/ Adding structures of 1547613 via cif-deposit CGI script.	1547613.cif