Crystallography Open Database

Information card for entry 1513155

Preview

Coordinates	1513155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N O5
Calculated formula	C8 H11 N O5
SMILES	CCOC(C1[C@@H]2CCO[C@@H]2ON=1=O)=O.CCOC(C1[C@H]2CCO[C@H]2ON=1=O)=O
Title of publication	Donor-Substituted Nitrocyclopropanes: Immediate Ring-Enlargement to Cyclic Nitronates
Authors of publication	Schmidt, Christian D.; Kaschel, Johannes; Schneider, Tobias F.; Kratzert, Daniel; Stalke, Dietmar; Werz, Daniel B.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6098
a	7.8071 ± 0.0018 Å
b	17.361 ± 0.005 Å
c	6.722 ± 0.002 Å
α	90°
β	93.918 ± 0.004°
γ	90°
Cell volume	909 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0497
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513155.cif
91733	2013-12-13	cif/ Adding structures of 1513155 via cif-deposit CGI script.	1513155.cif