Crystallography Open Database

Information card for entry 1515979

Preview

Coordinates	1515979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O4
Calculated formula	C14 H19 N O4
SMILES	O=C1C[C@@H]2CC[C@@]3(N(=O)=O)[C@@H](O)CCC[C@@H]3[C@H]2C=C1
Title of publication	One-pot organocatalytic enantioselective Michael-Michael-aldol-Henry reaction cascade. A facile entry to the steroid system with six contiguous stereogenic centers.
Authors of publication	Jhuo, Dai-Huei; Hong, Bor-Cherng; Chang, Chun-Wei; Lee, Gene-Hsiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2724 - 2727
a	7.3853 ± 0.0002 Å
b	10.1226 ± 0.0002 Å
c	17.8638 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1335.47 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0484
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1515979.cif
115912	2014-06-05	cif/ Updating files of 1515977, 1515978, 1515979 Original log message: Adding full bibliography for 1515977--1515979.cif.	1515979.cif
112901	2014-05-06	cif/ Adding structures of 1515979 via cif-deposit CGI script.	1515979.cif