Crystallography Open Database

Information card for entry 2311303

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Structure parameters

Chemical name	2-Acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-8-ium chloride
Formula	C21 H25 Cl N2 O5 S
Calculated formula	C21 H25 Cl N2 O5 S
Title of publication	Crystal structure of 2-acetyl-5-(3,4-di-meth-oxy-phen-yl)-6-eth-oxy-carbonyl-3,7-dimethyl-5H-thia-zolo[3,2-a]pyrimidin-8-ium chloride.
Authors of publication	Prasad, N. L.; Krishnamurthy, M. S.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 10
Pages of publication	o764 - 5
a	9.9 ± 0.0006 Å
b	11.8563 ± 0.0007 Å
c	19.0377 ± 0.0011 Å
α	80.827 ± 0.002°
β	83.999 ± 0.002°
γ	86.071 ± 0.002°
Cell volume	2190.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311303.cif
245776	2019-12-25	cif/ Adding structures of 2311303 via cif-deposit CGI script.	2311303.cif