Crystallography Open Database

Information card for entry 1513157

Preview

Coordinates	1513157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O5
Calculated formula	C13 H15 N O5
SMILES	O(CC)C(=O)C1=N(=O)OC(C1)c1ccc(OC)cc1
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	10.6801 ± 0.0004 Å
b	8.9717 ± 0.0003 Å
c	26.3836 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2528.04 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
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.	1513157.cif
91735	2013-12-13	cif/ Adding structures of 1513157 via cif-deposit CGI script.	1513157.cif