Crystallography Open Database

Information card for entry 4031334

Preview

Coordinates	4031334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N O
Calculated formula	C24 H23 N O
SMILES	N12[C@](C)(OC[C@@H]1Cc1ccccc1)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	8.5648 ± 0.0004 Å
b	9.8551 ± 0.0005 Å
c	11.1777 ± 0.0005 Å
α	90°
β	98.4207 ± 0.0007°
γ	90°
Cell volume	933.3 ± 0.08 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	0.049
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4031334.cif
152944	2015-08-06	cif/ Adding structures of 4031333, 4031334 via cif-deposit CGI script.	4031334.cif