Crystallography Open Database

Information card for entry 4506845

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Structure parameters

Formula	C17 H21 Cl N2 S
Calculated formula	C17 H21 Cl N2 S
Title of publication	Distinct Disordered Forms of Promethazine Hydrochloride: A Case of Intergrowth of Polymorphic Domains?
Authors of publication	Borodi, Gheorghe; Pop, Mihaela M.; Onija, Oana; Filip, Xenia
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	5846
a	14.8149 ± 0.0013 Å
b	8.3237 ± 0.0005 Å
c	15.5201 ± 0.0012 Å
α	90°
β	117.588 ± 0.011°
γ	90°
Cell volume	1696.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1811
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.302
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506845.cif
179604	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506845.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506845.cif
71840	2013-01-21	cif/ Adding structures of 4506841, 4506842, 4506843, 4506844, 4506845 via cif-deposit CGI script.	4506845.cif