Crystallography Open Database

Information card for entry 4026565

Preview

Coordinates	4026565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H52 O7
Calculated formula	C27 H52 O7
SMILES	C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)[C@H](CC[C@H](CO)C)O)O)C)O.O.O.O
Title of publication	Revision of the Absolute Configurations of Bethosides B and C and Their Aglycone
Authors of publication	Victoria L. Challinor; Patricia Y. Hayes; Paul V. Bernhardt; William Kitching; Reginald P. Lehmann; James J. De Voss
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7275 - 7280
a	11.654 ± 0.0016 Å
b	5.9858 ± 0.0012 Å
c	19.445 ± 0.002 Å
α	90°
β	90.756 ± 0.014°
γ	90°
Cell volume	1356.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2006
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (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 4/02/65.	4026565.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026565.cif
39473	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026565 via cif-deposit CGI script.	4026565.cif