Crystallography Open Database

Information card for entry 7155291

Preview

Coordinates	7155291.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Amine Ester
Formula	C25 H28 N2 O5 S
Calculated formula	C25 H28 N2 O5 S
SMILES	S(=O)(=O)(n1c2[C@H]3N(CCC[C@]3(O)CC(=O)OC)CCc2c2ccccc12)c1ccc(cc1)C
Title of publication	Stereoselective synthesis of (-)-desethyleburnamonine, (-)-vindeburnol and (-)-3-epitacamonine: observation of a substrate dependent diastereoselectivity reversal of an aldol reaction.
Authors of publication	Mondal, Pravat; Argade, Narshinha P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	44
Pages of publication	10394 - 10406
a	9.0934 ± 0.0004 Å
b	10.9932 ± 0.0004 Å
c	25.0614 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2505.3 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0609
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190264 (current)	2017-01-09	cif/ Updating files of 7155290, 7155291, 7155292 Original log message: Adding full bibliography for 7155290--7155292.cif.	7155291.cif
186892	2016-10-04	cif/ Adding structures of 7155290, 7155291, 7155292 via cif-deposit CGI script.	7155291.cif