Crystallography Open Database

Information card for entry 1549736

Preview

Coordinates	1549736.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LoratadineI-p25
Formula	C22 H23 Cl N2 O2
Calculated formula	C22 H23 Cl N2 O2
SMILES	Clc1ccc2c(c1)CCc1cccnc1C\2=C\1CCN(CC1)C(=O)OCC
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	28.301 ± 0.004 Å
b	4.998 ± 0.001 Å
c	29.154 ± 0.004 Å
α	90°
β	109.217 ± 0.006°
γ	90°
Cell volume	3894 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0671
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1549736.cif
209285	2018-07-27	cif/ Adding structures of 1549732, 1549733, 1549734, 1549735, 1549736, 1549737, 1549738 via cif-deposit CGI script.	1549736.cif