Crystallography Open Database

Information card for entry 4031333

Preview

Coordinates	4031333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O
Calculated formula	C23 H21 N O
SMILES	N12[C@@](C)(OC[C@H]1c1ccccc1)c1ccccc1c1ccccc1C2
Title of publication	Atropo- and Diastereoselective Construction of Tetracyclic Biphenylazepinium Salts Derived from Aminoalcohols: Use as Catalysts in Enantioselective Asymmetric Epoxidation.
Authors of publication	Bulman Page, Philip C.; Pearce, Christopher A.; Chan, Yohan; Parker, Phillip; Buckley, Benjamin R.; Rassias, Gerasimos A.; Elsegood, Mark R. J.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8036 - 8045
a	8.4016 ± 0.0005 Å
b	9.9253 ± 0.0006 Å
c	10.5431 ± 0.0007 Å
α	90°
β	97.2928 ± 0.0009°
γ	90°
Cell volume	872.06 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0407
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
154700 (current)	2015-09-06	cif/ Updating files of 4031333, 4031334 Original log message: Adding full bibliography for 4031333--4031334.cif.	4031333.cif
152944	2015-08-06	cif/ Adding structures of 4031333, 4031334 via cif-deposit CGI script.	4031333.cif