Crystallography Open Database

Information card for entry 4025868

Preview

Coordinates	4025868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Cl3 O4
Calculated formula	C21 H31 Cl3 O4
SMILES	[C@@]12([C@@]3(C[C@@H](CC1)C(=C)C)O[C@]1([C@](C[C@@H](CC1)C(=C)C)(O3)O)CC2)O.C(Cl)(Cl)Cl
Title of publication	Total Synthesis of (+)-Cymbodiacetal: A Re-evaluation of the Biomimetic Route
Authors of publication	Maliha Uroos; William Lewis; Alexander J. Blake; Christopher J. Hayes
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8465 - 8470
a	5.8952 ± 0.0002 Å
b	10.8623 ± 0.0006 Å
c	17.4689 ± 0.0008 Å
α	88.961 ± 0.004°
β	81.329 ± 0.004°
γ	87.944 ± 0.004°
Cell volume	1105.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.272
Weighted residual factors for all reflections included in the refinement	0.295
Goodness-of-fit parameter for all reflections included in the refinement	1.41
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178437 (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 4/02/58.	4025868.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025868.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025868.cif
11673	2011-02-16	../uploads/cif-deposit/cod/cif Adding structures of 4025868 via cif-deposit CGI script.	4025868.cif