Crystallography Open Database

Information card for entry 7223974

Preview

Coordinates	7223974.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diltiazem
Formula	C22 H26 N2 O4 S
Calculated formula	C22 H26 N2 O4 S
SMILES	S1[C@H]([C@@H](OC(=O)C)C(=O)N(c2ccccc12)CCN(C)C)c1ccc(OC)cc1
Title of publication	Crystal structures and physicochemical properties of diltiazem base and its acetylsalicylate, nicotinate andl-malate salts
Authors of publication	Stepanovs, D.; Jure, M.; Gosteva, M.; Popelis, J.; Kiselovs, G.; Mishnev, A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1235
a	9.3387 ± 0.0002 Å
b	13.9027 ± 0.0004 Å
c	16.555 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2149.39 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
177735 (current)	2016-03-05	cif/ Updating files of 7223974, 7223975, 7223976, 7223977 Original log message: Adding full bibliography for 7223974--7223977.cif.	7223974.cif
174820	2016-01-23	cif/ Adding structures of 7223974, 7223975, 7223976, 7223977 via cif-deposit CGI script.	7223974.cif