Crystallography Open Database

Information card for entry 4108998

Preview

Coordinates	4108998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O4
Calculated formula	C15 H19 N O4
SMILES	OC[C@@H](O)[C@@H]1C[C@H]1/C=C/COC(=O)Nc1ccccc1
Title of publication	Enantioselective Synthesis and Structure Revision of Solandelactone E
Authors of publication	Jennifer E. Davoren; Stephen F. Martin
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	510 - 511
a	6.7838 ± 0.0003 Å
b	5.0683 ± 0.0002 Å
c	20.4498 ± 0.0009 Å
α	90°
β	94.454 ± 0.002°
γ	90°
Cell volume	700.99 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108998.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108998.cif
57747	2012-05-18	cif/ Adding structures of 4108998 via cif-deposit CGI script.	4108998.cif