Crystallography Open Database

Information card for entry 4507076

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Structure parameters

Formula	C21 H31 N3 O5
Calculated formula	C21 H31 N3 O5
Title of publication	Mechanism of Dehydration–Hydration Processes of Lisinopril Dihydrate Investigated by ab Initio Powder X-ray Diffraction Analysis
Authors of publication	Fujii, Kotaro; Uekusa, Hidehiro; Itoda, Naoko; Yonemochi, Etsuo; Terada, Katsuhide
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6165
a	15.17734 ± 0.00029 Å
b	5.94528 ± 0.00008 Å
c	14.22942 ± 0.00026 Å
α	90°
β	120.622 ± 0.0009°
γ	90°
Cell volume	1104.92 ± 0.03 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
RFsqd	0.04546
Goodness-of-fit parameter for all reflections	6.22
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.1977 Å
Has coordinates	Yes
Has disorder	No
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.	4507076.cif
179606	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 4/50/70.	4507076.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507076.cif
71953	2013-01-21	cif/ Adding structures of 4507076 via cif-deposit CGI script.	4507076.cif