Crystallography Open Database

Information card for entry 1549733

Preview

Coordinates	1549733.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	loratadine-form2-He
Formula	C22 H23 Cl N2 O2
Calculated formula	C22 H23 Cl N2 O2
SMILES	Clc1ccc2C(=C3\CCN(CC3)C(=O)OCC)\c3ncccc3CCc2c1
Title of publication	The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Authors of publication	Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.
Journal of publication	Faraday discussions
Year of publication	2018
Journal volume	211
Journal issue	0
Pages of publication	209 - 234
a	35.652 ± 0.01 Å
b	5.206 ± 0.002 Å
c	22.743 ± 0.006 Å
α	90°
β	117.418 ± 0.014°
γ	90°
Cell volume	3747 ± 2 Å³
Cell temperature	10 ± 2 K
Ambient diffraction temperature	10 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.711 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230083 (current)	2019-11-17	cif/ Updating files of 1549732, 1549733, 1549734, 1549735, 1549736, 1549737, 1549738 Original log message: Adding full bibliography for 1549732--1549738.cif.	1549733.cif
209285	2018-07-27	cif/ Adding structures of 1549732, 1549733, 1549734, 1549735, 1549736, 1549737, 1549738 via cif-deposit CGI script.	1549733.cif