Crystallography Open Database

Information card for entry 4026935

Preview

Coordinates	4026935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O7
Calculated formula	C26 H26 N2 O7
SMILES	O=N(=O)c1ccc(cc1)C(=O)O/C=C(C[C@@H](/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)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	11.313 ± 0.0003 Å
b	6.289 ± 0.0002 Å
c	17.3747 ± 0.0006 Å
α	90°
β	92.826 ± 0.003°
γ	90°
Cell volume	1234.66 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.088
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	0.823
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.	4026935.cif
80999	2013-04-12	cif/ Adding structures of 4026935 via cif-deposit CGI script.	4026935.cif