Crystallography Open Database

Information card for entry 7055615

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Structure parameters

Formula	C16 H20 N6 O6 S2
Calculated formula	C16 H20 N6 O6 S2
SMILES	Cc1c[nH+]c(NCc2ccc(CNc3[nH+]cc(C)s3)cc2)s1.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Solvent and anion facilitated conformational changes in benzylamine substituted thiazolamine
Authors of publication	Phukan, Nithi; Baruah, Jubaraj B.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	8
Pages of publication	6899
a	7.0178 ± 0.0017 Å
b	16.125 ± 0.004 Å
c	9.208 ± 0.002 Å
α	90°
β	104.814 ± 0.015°
γ	90°
Cell volume	1007.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055615.cif
185613	2016-08-07	cif/ Updating files of 7055612, 7055613, 7055614, 7055615, 7055616 Original log message: Adding full bibliography for 7055612--7055616.cif.	7055615.cif
183407	2016-06-11	cif/ Adding structures of 7055612, 7055613, 7055614, 7055615, 7055616 via cif-deposit CGI script.	7055615.cif