Crystallography Open Database

Information card for entry 7246241

Preview

Coordinates	7246241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Cl2 N O8
Calculated formula	C21 H27 Cl2 N O8
SMILES	Clc1ccc([C@H]2c3c([C@@H]([NH2+]C)CC2)cccc3)cc1Cl.OC(=O)[C@@H](O)[C@H](O)C(=O)[O-].O.O
Title of publication	Diastereomeric salts of (S,S)-sertraline with l- and d-tartaric acids: an investigation into chiral supramolecular discrimination
Authors of publication	Carvalho, Paulo S.; Diniz, Luan F.; Ayala, Alejandro P.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	11
Pages of publication	1693 - 1702
a	7.1781 ± 0.0003 Å
b	7.832 ± 0.0003 Å
c	41.7968 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2349.77 ± 0.16 Å³
Cell temperature	298 ± 0.2 K
Ambient diffraction temperature	298 ± 0.2 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	0.0718
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282327 (current)	2023-04-04	cif/ Updating files of 7246240, 7246241 Original log message: Adding full bibliography for 7246240--7246241.cif.	7246241.cif
280971	2023-02-20	cif/ Adding structures of 7246240, 7246241 via cif-deposit CGI script.	7246241.cif