Crystallography Open Database

Information card for entry 1505887

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Structure parameters

Formula	C14 H18 N2 O5
Calculated formula	C14 H18 N2 O5
SMILES	N(C)(C)c1ccc(cc1)/C=C(N(=O)=O)\C(O)C(=O)OCC
Title of publication	Hydroxyalkylation of conjugated nitroalkenes with activated nonenolizable carbonyl compounds.
Authors of publication	Deb, Indubhusan; Dadwal, Mamta; Mobin, Shaikh M.; Namboothiri, Irishi N. N.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1201 - 1204
a	6.02 ± 0.0007 Å
b	15.08 ± 0.0013 Å
c	16.371 ± 0.0011 Å
α	90°
β	92.672 ± 0.003°
γ	90°
Cell volume	1484.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1566
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505887.cif
176729	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.	1505887.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505887.cif
47824	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505887, 1505888 via cif-deposit CGI script.	1505887.cif