Crystallography Open Database

Information card for entry 7158384

Preview

Coordinates	7158384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N6 O
Calculated formula	C15 H16 N6 O
SMILES	O=C(N(/N=C/c1ncccc1)C)N(/N=C/c1ncccc1)C
Title of publication	Enhanced synthesis of oxo-verdazyl radicals bearing sterically-and electronically-diverse C3-substituents.
Authors of publication	Fuller, Rebecca O.; Taylor, Madeleine R.; Duggin, Margot; Bissember, Alex C.; Canty, Allan J.; Judd, Martyna M.; Cox, Nicholas; Moggach, Stephen A.; Turner, Gemma F.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	46
Pages of publication	10120 - 10138
a	11.4529 ± 0.0003 Å
b	10.4903 ± 0.0003 Å
c	12.3136 ± 0.0004 Å
α	90°
β	98.94 ± 0.002°
γ	90°
Cell volume	1461.44 ± 0.07 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
271222 (current)	2021-12-07	cif/ Updating files of 7158376, 7158377, 7158378, 7158379, 7158380, 7158381, 7158382, 7158383, 7158384 Original log message: Adding full bibliography for 7158376--7158384.cif.	7158384.cif
270194	2021-11-02	cif/ Adding structures of 7158376, 7158377, 7158378, 7158379, 7158380, 7158381, 7158382, 7158383, 7158384 via cif-deposit CGI script.	7158384.cif