Crystallography Open Database

Information card for entry 7155999

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Structure parameters

Chemical name	6,7-dihydro-4-nitro-6-[(1-phenyl-2-methyl)propyl]-dibenzo[d,f][1,2]thiazepine 5,5-dioxide
Formula	C23 H22 N2 O4 S
Calculated formula	C23 H22 N2 O4 S
SMILES	C1c2ccccc2c2cccc(c2S(=O)(=O)N1C(c1ccccc1)C(C)C)N(=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	14.3715 ± 0.0005 Å
b	14.9202 ± 0.0005 Å
c	19.0907 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4093.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155999.cif
203678	2017-11-28	cif/ Adding structures of 7155999, 7156000 via cif-deposit CGI script.	7155999.cif