Crystallography Open Database

Information card for entry 4031039

Preview

Coordinates	4031039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Cl2 N O
Calculated formula	C25 H23 Cl2 N O
SMILES	C/C=C/1[C@@H](N1[C@@H](C)c1ccccc1)C(c1ccc(Cl)cc1)(O)c1ccc(Cl)cc1
Title of publication	Nitrogen Stereodynamics and Complexation Phenomena as Key Factors in the Deprotonative Dynamic Resolution of Alkylideneaziridines: A Spectroscopic and Computational Study.
Authors of publication	Degennaro, Leonardo; Pisano, Luisa; Parisi, Giovanna; Mansueto, Rosmara; Clarkson, Guy J.; Shipman, Michael; Luisi, Renzo
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	12
Pages of publication	6411 - 6418
a	6.11584 ± 0.00008 Å
b	7.91067 ± 0.00011 Å
c	22.5849 ± 0.0003 Å
α	90°
β	93.7987 ± 0.0012°
γ	90°
Cell volume	1090.27 ± 0.03 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
141367 (current)	2015-07-09	cif/ Updating files of 4031038, 4031039 Original log message: Adding full bibliography for 4031038--4031039.cif.	4031039.cif
137741	2015-06-04	cif/ Adding structures of 4031039 via cif-deposit CGI script.	4031039.cif