Crystallography Open Database

Information card for entry 1507513

Preview

Coordinates	1507513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H30 O4
Calculated formula	C17 H30 O4
SMILES	O1[C@H](O/C(=C\C(=O)O)[C@H]1CCCCCC)CCCCCC.O1[C@@H](O/C(=C\C(=O)O)[C@@H]1CCCCCC)CCCCCC
Title of publication	Alkynoates as a Source of Reactive Alkylinides for Aldehyde Addition Reactions
Authors of publication	de Armas, Pedro; García-Tellado, Fernando; Marrero-Tellado, José J.; Tejedor, David; Maestro, Miguel A.; Gonzalez-Platas, Javier
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	12
Pages of publication	1905
a	8.653 ± 0.001 Å
b	10.035 ± 0.002 Å
c	12.381 ± 0.002 Å
α	102.262 ± 0.012°
β	110.021 ± 0.011°
γ	103.18 ± 0.01°
Cell volume	932.6 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1349
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for all reflections	0.2602
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1507513.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507513.cif
54220	2012-04-24	cif/ Adding structures of 1507513 via cif-deposit CGI script.	1507513.cif