Crystallography Open Database

Information card for entry 4027022

Preview

Coordinates	4027022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 N O6
Calculated formula	C14 H21 N O6
SMILES	O=N(=O)[C@@]12[C@H](C(C[C@@H]1C2)(C(=O)OC)C(=O)OC)CCCC
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	7.717 ± 0.002 Å
b	10.035 ± 0.003 Å
c	9.992 ± 0.003 Å
α	90°
β	102.451 ± 0.008°
γ	90°
Cell volume	755.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027022.cif
81090	2013-04-14	cif/ Adding structures of 4027022 via cif-deposit CGI script.	4027022.cif