Crystallography Open Database

Information card for entry 4026936

Preview

Coordinates	4026936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 N2 O5
Calculated formula	C24 H32 N2 O5
SMILES	O=C(O/C=C(\C[C@@H](/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C)C)NC(C)(C)C
Title of publication	A General, Asymmetric, and Noniterative Synthesis of Trideoxypropionates. Straightforward Syntheses of the Pheromones (+)-Vittatalactone and (+)-Norvittatalactone
Authors of publication	Christian F. Weise; Matthias C. Pischl; Andreas Pfaltz; Christoph Schneider
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1477 - 1488
a	9.074 ± 0.0003 Å
b	11.6141 ± 0.0003 Å
c	21.7822 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2295.55 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0971
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	0.672
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026936.cif
81000	2013-04-12	cif/ Adding structures of 4026936 via cif-deposit CGI script.	4026936.cif