Crystallography Open Database

Information card for entry 4516923

Preview

Coordinates	4516923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 N2 O6
Calculated formula	C17 H12 N2 O6
SMILES	O(N(=O)=O)[C@H]1c2c(cccc2)C[C@@H]1ON1C(=O)c2c(C1=O)cccc2.O(N(=O)=O)[C@@H]1c2c(cccc2)C[C@H]1ON1C(=O)c2c(C1=O)cccc2
Title of publication	Aerobic Metal-Free Dioxygenation of Alkenes with <i>tert</i>-Butyl Nitrite and <i>N</i>-Hydroxylamines.
Authors of publication	Bag, Raghunath; Sar, Dinabandhu; Punniyamurthy, Tharmalingam
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	9
Pages of publication	6278 - 6290
a	14.309 ± 0.0009 Å
b	5.7406 ± 0.0006 Å
c	19.1631 ± 0.0009 Å
α	90°
β	98.798 ± 0.006°
γ	90°
Cell volume	1555.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0818
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
239633 (current)	2019-11-24	cif/ Adding structures of 4516923 via cif-deposit CGI script.	4516923.cif