Crystallography Open Database

Information card for entry 7226412

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Structure parameters

Formula	C15 H16 Cl N3 O6 S
Calculated formula	C15 H16 Cl N3 O6 S
SMILES	s1c([nH+]cc1C)NC(=O)Nc1cccc2c1cccc2.Cl(=O)(=O)(=O)[O-].O
Title of publication	Conformational adjustments over synthons of urea and thiourea based assemblies
Authors of publication	Phukan, Nithi; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	7753
a	8.335 ± 0.0016 Å
b	7.321 ± 0.0018 Å
c	14.859 ± 0.003 Å
α	90°
β	91.577 ± 0.013°
γ	90°
Cell volume	906.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226412.cif
188093	2016-11-08	cif/ Updating files of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 Original log message: Adding full bibliography for 7226405--7226416.cif.	7226412.cif
186102	2016-09-01	cif/ Adding structures of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 via cif-deposit CGI script.	7226412.cif