Crystallography Open Database

Information card for entry 4027025

Preview

Coordinates	4027025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 N O6
Calculated formula	C24 H29 N O6
SMILES	O=C(c1ccccc1)[C@@H]1N2OC[C@@H]3[C@]12[C@H](C(C3)(C(=O)OC)C(=O)OC)C1CCCCC1.O=C(c1ccccc1)[C@H]1N2OC[C@H]3[C@@]12[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	6.0984 ± 0.0004 Å
b	21.6451 ± 0.0013 Å
c	17.4041 ± 0.0011 Å
α	90°
β	102.572 ± 0.0018°
γ	90°
Cell volume	2242.3 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.3391
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	4027025.cif
81093	2013-04-14	cif/ Adding structures of 4027025 via cif-deposit CGI script.	4027025.cif