Crystallography Open Database

Information card for entry 2022828

2022827 << 2022828 >> 2022829

Preview

Coordinates	2022828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>N</i>-Cyclohexyltryptammonium fumarate
Chemical name	Bis{<i>N</i>-[2-(1<i>H</i>-indol-3-yl)ethyl]cyclohexanaminium} (2<i>E</i>)-but-2-enedioate
Formula	C18 H24 N2 O2
Calculated formula	C18 H24 N2 O2
Title of publication	N-Cyclohexyltryptamine: freebase, bromide and fumarate
Authors of publication	Naeem, Marilyn; Le, Alexander N.; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	8
Pages of publication	752 - 756
a	9.2231 ± 0.001 Å
b	16.1611 ± 0.0016 Å
c	11.4595 ± 0.0012 Å
α	90°
β	99.865 ± 0.004°
γ	90°
Cell volume	1682.8 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.15 K
Number of distinct elements	4
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	0.0546
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1214
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285384 (current)	2023-07-29	cif/ hkl/ Adding structures of 2022826, 2022827, 2022828 via cif-deposit CGI script.	2022828.cif