Crystallography Open Database

Information card for entry 4125094

Preview

Coordinates	4125094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 Cl2 O8
Calculated formula	C29 H36 Cl2 O8
SMILES	ClCCl.O=C(O[C@H]1[C@H]2[C@@]3(CCCC[C@]3(O)CC(=O)[C@@H]2[C@@]2(O)CCC(=O)[C@]2(C1)C)C(=O)OCC)c1ccccc1.ClCCl.O=C(O[C@@H]1[C@@H]2[C@]3(CCCC[C@@]3(O)CC(=O)[C@H]2[C@]2(O)CCC(=O)[C@@]2(C1)C)C(=O)OCC)c1ccccc1
Title of publication	Concise Enantioselective Total Synthesis of Cardiotonic Steroids 19-Hydroxysarmentogenin and Trewianin Aglycone.
Authors of publication	Kaplan, Will; Khatri, Hem Raj; Nagorny, Pavel
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	22
Pages of publication	7194 - 7198
a	10.1108 ± 0.0002 Å
b	12.5567 ± 0.0002 Å
c	12.7249 ± 0.0009 Å
α	91.518 ± 0.006°
β	110.105 ± 0.008°
γ	113.487 ± 0.008°
Cell volume	1366.1 ± 0.17 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183568 (current)	2016-06-17	cif/ Updating files of 4125094 Original log message: Adding full bibliography for 4125094.cif.	4125094.cif
183148	2016-05-29	cif/ Adding structures of 4125094 via cif-deposit CGI script.	4125094.cif