Crystallography Open Database

Information card for entry 4027020

Preview

Coordinates	4027020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 N O8
Calculated formula	C17 H25 N O8
SMILES	O1N2OC[C@@H]3CC(C(=O)OC)(C(=O)OC)[C@H]([C@]23C[C@@H]1C(=O)OC)C(C)C.O1N2OC[C@H]3CC(C(=O)OC)(C(=O)OC)[C@@H]([C@@]23C[C@H]1C(=O)OC)C(C)C
Title of publication	Stereoselective Synthesis of 1-Nitrobicyclo[3.1.0]hexanes and Fused Isoxazoline-N-oxides from Primary Nitro Compounds
Authors of publication	Akio Kamimura; Ryota Takeuchi; Kosuke Ikeda; Takaaki Moriyama; Michinori Sumimoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2236 - 2245
a	7.8196 ± 0.0004 Å
b	28.2633 ± 0.001 Å
c	8.4619 ± 0.0003 Å
α	90°
β	95.6773 ± 0.0011°
γ	90°
Cell volume	1860.97 ± 0.13 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027020.cif
109188	2014-04-09	Fixing wrong formulae and Z values	4027020.cif
81088	2013-04-14	cif/ Adding structures of 4027020 via cif-deposit CGI script.	4027020.cif