Crystallography Open Database

Information card for entry 7156000

Preview

Coordinates	7156000.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,7-dihydro-5-(1-methylethyl)-6-[(2-nitrophenyl)sulfonyl]-5H-dibenz[c,e]azepine
Formula	C23 H22 N2 O4 S
Calculated formula	C23 H22 N2 O4 S
SMILES	C1c2ccccc2c2ccccc2C(C(C)C)N1S(=O)(=O)c1ccccc1N(=O)=O
Title of publication	Axial stereocontrol in tropos dibenz[c,e]azepines: the individual and cooperative effects of alkyl substituents
Authors of publication	Balgobin, Sinead M. C.; Brookes, Dominic J.; Jiang, Junxiang; Pritchard, Robin G.; Wallace, Timothy W.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	10.1508 ± 0.001 Å
b	14.2203 ± 0.0012 Å
c	14.6966 ± 0.0014 Å
α	90°
β	106.099 ± 0.01°
γ	90°
Cell volume	2038.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
296814 (current)	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	7156000.cif
203678	2017-11-28	cif/ Adding structures of 7155999, 7156000 via cif-deposit CGI script.	7156000.cif