Crystallography Open Database

Information card for entry 7158295

Preview

Coordinates	7158295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N3 O
Calculated formula	C20 H27 N3 O
SMILES	O=C1[C@@H]2C(=C([C@H]1CCC2)c1ccccc1)/N=N/N(C(C)C)C(C)C
Title of publication	Synthesis of bicyclic vinyl triazenes by Ficini-type reactions.
Authors of publication	Bormann, Carl Thomas; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8113 - 8117
a	10.9301 ± 0.0007 Å
b	12.0124 ± 0.0011 Å
c	16.8138 ± 0.0012 Å
α	69.946 ± 0.008°
β	72.758 ± 0.006°
γ	64.698 ± 0.008°
Cell volume	1845.4 ± 0.3 Å³
Cell temperature	140.15 K
Ambient diffraction temperature	140.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.245
Weighted residual factors for all reflections included in the refinement	0.2503
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269772 (current)	2021-10-06	cif/ Updating files of 7158295, 7158296 Original log message: Adding full bibliography for 7158295--7158296.cif.	7158295.cif
269081	2021-09-10	cif/ Adding structures of 7158295, 7158296 via cif-deposit CGI script.	7158295.cif