Crystallography Open Database

Information card for entry 2238930

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Structure parameters

Chemical name	5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one–tris(hydroxymethyl)ammonium chloride (2/1)
Formula	C29 H38 Cl N5 O9
Calculated formula	C29 H38 Cl N5 O9
Title of publication	5-Acetyl-4-(3-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one–tris(hydroxymethyl)ammonium chloride (2/1)
Authors of publication	Huq, C. A. M. A.; Fouzia, S.; NizamMohideen, M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1766 - o1767
a	15.7317 ± 0.0007 Å
b	7.2634 ± 0.0012 Å
c	28.8121 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3292.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0636
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238930.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238930.cif
92358	2014-01-12	cif/ Adding structures of 2238930 via cif-deposit CGI script.	2238930.cif