Crystallography Open Database

Information card for entry 1547611

Preview

Coordinates	1547611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br O3
Calculated formula	C19 H19 Br O3
SMILES	BrC[C@H]1O[C@]2(c3ccccc3C[C@@]2(O)[C@H]1c1ccccc1)OC
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	7.7292 ± 0.0009 Å
b	25.126 ± 0.003 Å
c	9.073 ± 0.0013 Å
α	90°
β	110.817 ± 0.011°
γ	90°
Cell volume	1647 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1547611.cif
201834	2017-10-07	cif/ Adding structures of 1547611 via cif-deposit CGI script.	1547611.cif