Crystallography Open Database

Information card for entry 7151759

Preview

Coordinates	7151759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O5
Calculated formula	C12 H13 N O5
SMILES	O1C(=O)[C@@H]([C@@H](c2c1c(OC)ccc2)CN(=O)=O)C
Title of publication	A general approach to high-yielding asymmetric synthesis of chiral 3-alkyl-4-nitromethylchromans via cascade Barbas-Michael and acetalization reactions.
Authors of publication	Ramachary, Dhevalapally B.; Prasad, M. Shiva; Madhavachary, R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	8
Pages of publication	2715 - 2721
a	5.6366 ± 0.0002 Å
b	12.6433 ± 0.0007 Å
c	16.9777 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1209.92 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2279
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151759.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151759.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151759.cif
21256	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151759 via cif-deposit CGI script.	7151759.cif