Crystallography Open Database

Information card for entry 4027021

Preview

Coordinates	4027021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O6
Calculated formula	C16 H17 N O6
SMILES	O(C(=O)C1([C@H](c2ccccc2)[C@]2(N(=O)=O)[C@@H](C2)C1)C(=O)OC)C.O(C(=O)C1([C@@H](c2ccccc2)[C@@]2(N(=O)=O)[C@H](C2)C1)C(=O)OC)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	7.75079 ± 0.00014 Å
b	17.8174 ± 0.0003 Å
c	11.3873 ± 0.0002 Å
α	90°
β	94.587 ± 0.001°
γ	90°
Cell volume	1567.54 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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 all reflections	0.0367
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4027021.cif
81089	2013-04-14	cif/ Adding structures of 4027021 via cif-deposit CGI script.	4027021.cif