Crystallography Open Database

Information card for entry 2022744

2022743 << 2022744 >> 2022745

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Coordinates	2022744.cif
Original IUCr paper	HTML

Structure parameters

Common name	Amitriptynolium 3,4-dimethoxybenzoate trihydrate
Chemical name	(3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 3,4-dimethoxybenzoate trihydrate
Formula	C29 H41 N O8
Calculated formula	C29 H41 N O8
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	8.675 ± 0.0003 Å
b	55.2061 ± 0.0019 Å
c	12.3988 ± 0.0004 Å
α	90°
β	108.238 ± 0.002°
γ	90°
Cell volume	5639.7 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0744
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	Yes
Has F_obs	No

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