Crystallography Open Database

Information card for entry 1547614

Preview

Coordinates	1547614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O5
Calculated formula	C25 H20.5 N O5
SMILES	O=N(=O)c1ccc(cc1)C(=O)O[C@H]1c2ccccc2C[C@@]1(O)[C@H](C=C)c1ccccc1
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	31.8047 ± 0.001 Å
b	31.8047 ± 0.001 Å
c	11.8143 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	10349.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1547614.cif
202821	2017-11-07	cif/ Updating files of 1547611, 1547612, 1547613, 1547614 Original log message: Adding full bibliography for 1547611--1547614.cif.	1547614.cif
201837	2017-10-07	cif/ Adding structures of 1547614 via cif-deposit CGI script.	1547614.cif