Crystallography Open Database

Information card for entry 7119206

7119205 << 7119206 >> 7119207

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Structure parameters

Formula	C20 H27 N3 O3 S
Calculated formula	C20 H27 N3 O3 S
SMILES	c1ccc2c(c1)C(=O)N(C(=NS2(=O)=O)NC1CCCCC1)C1CCCCC1
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	12.474 ± 0.006 Å
b	11.835 ± 0.005 Å
c	26.509 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	3914 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.095
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7119206.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.	7119206.cif
189730	2017-01-01	cif/ Adding structures of 7119206, 7119207, 7119208, 7119209, 7119210, 7119211, 7119212, 7119213, 7119214 via cif-deposit CGI script.	7119206.cif