Crystallography Open Database

Information card for entry 2022841

2022840 << 2022841 >> 2022842

Preview

Coordinates	2022841.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-Methoxy-1,2,3,4-tetrahydrocarbazole
Formula	C13 H15 N O
Calculated formula	C13 H15 N O
Title of publication	Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione and its parent tetrahydrocarbazole
Authors of publication	Flores, Maritza J.; Mai, Brandon; Tanski, Joseph M.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	9
a	20.513 ± 0.002 Å
b	5.6374 ± 0.0006 Å
c	18.783 ± 0.002 Å
α	90°
β	100.757 ± 0.002°
γ	90°
Cell volume	2133.9 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
285854 (current)	2023-08-24	cif/ hkl/ Adding structures of 2022840, 2022841 via cif-deposit CGI script.	2022841.cif