Crystallography Open Database

Information card for entry 2022743

2022742 << 2022743 >> 2022744

Preview

Coordinates	2022743.cif
Original IUCr paper	HTML

Structure parameters

Common name	Amitriptynolium 4-methoxybenzoate 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 4-methoxybenzoate monohydrate
Formula	C28 H35 N O5
Calculated formula	C28 H35 N O5
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	6.2398 ± 0.0002 Å
b	14.7216 ± 0.0004 Å
c	13.5383 ± 0.0004 Å
α	90°
β	94.229 ± 0.001°
γ	90°
Cell volume	1240.24 ± 0.06 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
284381 (current)	2023-06-06	cif/ Updating files of 2022743, 2022744, 2022745, 2022746 Original log message: Adding full bibliography for 2022743--2022746.cif.	2022743.cif
282651	2023-04-15	cif/ hkl/ Adding structures of 2022743, 2022744, 2022745, 2022746 via cif-deposit CGI script.	2022743.cif