Crystallography Open Database

Information card for entry 4027019

Preview

Coordinates	4027019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H35 N O8
Calculated formula	C23 H35 N O8
SMILES	O(C(C)(C)C)C(=O)[C@@H]1ON2OC[C@@H]3[C@@]2(C1)[C@H](C(C3)(C(=O)OC)C(=O)OC)C1CCCCC1.O(C(C)(C)C)C(=O)[C@H]1ON2OC[C@H]3[C@]2(C1)[C@@H](C(C3)(C(=O)OC)C(=O)OC)C1CCCCC1
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	8.3584 ± 0.001 Å
b	10.8267 ± 0.0014 Å
c	14.0001 ± 0.0018 Å
α	69.264 ± 0.003°
β	85.675 ± 0.003°
γ	82.217 ± 0.003°
Cell volume	1173.4 ± 0.3 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	0.0552
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	4027019.cif
81087	2013-04-14	cif/ Adding structures of 4027019 via cif-deposit CGI script.	4027019.cif