Crystallography Open Database

Information card for entry 2022746

2022745 << 2022746 >> 2022747

Preview

Coordinates	2022746.cif
Original IUCr paper	HTML

Structure parameters

Common name	Amitriptynolium thiophene-2-carboxylate monohydrate
Chemical name	(3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium thiophene-2-carboxylate monohydrate
Formula	C25 H31 N O4 S
Calculated formula	C25 H31 N O4 S
Title of publication	Syntheses, crystal structures and Hirshfeld surface analyses of four mol-ecular salts of amitriptynol.
Authors of publication	Vinaya, ?; Anil Kumar, Haleyur G.; Mohan Kumar, Thaluru M.; Lakshmana, Beliyaiah; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 5
Pages of publication	451 - 457
a	6.1659 ± 0.0005 Å
b	13.1299 ± 0.0012 Å
c	27.698 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2242.4 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 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	0.0331
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284381 (current)	2023-06-06	cif/ Updating files of 2022743, 2022744, 2022745, 2022746 Original log message: Adding full bibliography for 2022743--2022746.cif.	2022746.cif
282651	2023-04-15	cif/ hkl/ Adding structures of 2022743, 2022744, 2022745, 2022746 via cif-deposit CGI script.	2022746.cif