Crystallography Open Database

Information card for entry 4119191

4119190 << 4119191 >> 4119192

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Structure parameters

Formula	C23 H28 O5
Calculated formula	C23 H28 O5
SMILES	O1[C@@]([C@H]2CC[C@@](O)([C@H]3Oc4c([C@@H]23)c1cc(c4C=O)C=O)C)(CCC=C(C)C)C.O1[C@]([C@@H]2CC[C@](O)([C@@H]3Oc4c([C@H]23)c1cc(c4C=O)C=O)C)(CCC=C(C)C)C
Title of publication	Total Synthesis of (\±)-Bisabosqual A
Authors of publication	Christopher W. am Ende; Zhou Zhou; Kathlyn A. Parker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	582 - 585
a	5.4428 ± 0.0003 Å
b	9.2903 ± 0.0005 Å
c	19.7811 ± 0.001 Å
α	87.538 ± 0.002°
β	85.332 ± 0.002°
γ	85.189 ± 0.002°
Cell volume	992.75 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0565
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119191.cif
178962	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119191.cif
103261	2014-02-27	cif/ Adding structures of 4119191 via cif-deposit CGI script.	4119191.cif