Crystallography Open Database

Information card for entry 4026769

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Structure parameters

Formula	C10 H12 N2 O5
Calculated formula	C10 H12 N2 O5
SMILES	O(N(OCC)C(=O)c1ccc(cc1)N(=O)=O)C
Title of publication	Structures of N,N-Dialkoxyamides: Pyramidal Anomeric Amides with Low Amidicity
Authors of publication	Stephen A. Glover; Jonathan M. White; Adam A. Rosser; Katherine M. Digianantonio
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9757 - 9763
a	12.2038 ± 0.0007 Å
b	4.1403 ± 0.0003 Å
c	22.3872 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1131.17 ± 0.13 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026769.cif
178446	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 4/02/67.	4026769.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026769.cif
40844	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026769 via cif-deposit CGI script.	4026769.cif