Crystallography Open Database

Information card for entry 2022745

2022744 << 2022745 >> 2022746

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Coordinates	2022745.cif
Original IUCr paper	HTML

Structure parameters

Common name	Amitriptynolium 2-chlorobenzoate
Chemical name	(3-{2-Hydroxytricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylazanium 2-chlorobenzoate
Formula	C27 H30 Cl N O3
Calculated formula	C27 H30 Cl N O3
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	6.7576 ± 0.0002 Å
b	22.9081 ± 0.0006 Å
c	14.9477 ± 0.0003 Å
α	90°
β	95.359 ± 0.001°
γ	90°
Cell volume	2303.85 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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