Crystallography Open Database

Information card for entry 1504665

Preview

Coordinates	1504665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O4
Calculated formula	C15 H15 N O4
SMILES	c1cc(c(cc1)[C@H]1[C@@H](CCC(=C1C=O)C)C=O)N(=O)=O
Title of publication	Organocatalytic enantioselective domino Michael-aldol condensation of 5-oxoalkanal and alpha,beta-unsaturated aldehydes. Efficient assembly of densely functionalized cyclohexenes.
Authors of publication	Hong, Bor-Cherng; Nimje, Roshan Y.; Sadani, Amit A.; Liao, Ju-Hsiou
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2345 - 2348
a	7.2909 ± 0.0013 Å
b	7.3802 ± 0.0013 Å
c	25.433 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1368.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1056
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
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.	1504665.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504665.cif
42270	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504665 via cif-deposit CGI script.	1504665.cif