Crystallography Open Database

Information card for entry 7119209

7119208 << 7119209 >> 7119210

Preview

Structure parameters

Formula	C24 H25 N3 O4 S2
Calculated formula	C24 H25 N3 O4 S2
SMILES	c1(C)ccc(cc1)NC1=NS(=O)(=O)c2c(C(=O)N1c1ccc(cc1)C)cccc2.CS(C)=O
Title of publication	Carbodiimide insertion into sulfonimides: one-step route to azepine derivatives via a two-atom saccharin ring expansion.
Authors of publication	Tan, Davin; Friščić, Tomislav
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	5
Pages of publication	901 - 904
a	26.324 ± 0.002 Å
b	14.6841 ± 0.0011 Å
c	5.8835 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2274.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119209.cif
191481	2017-02-04	cif/ Updating files of 7119206, 7119207, 7119208, 7119209, 7119210, 7119211, 7119212, 7119213, 7119214 Original log message: Adding full bibliography for 7119206--7119214.cif.	7119209.cif
189730	2017-01-01	cif/ Adding structures of 7119206, 7119207, 7119208, 7119209, 7119210, 7119211, 7119212, 7119213, 7119214 via cif-deposit CGI script.	7119209.cif