Crystallography Open Database

Information card for entry 7151901

7151900 << 7151901 >> 7151902

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Structure parameters

Formula	C19.5 H28 O8.5
Calculated formula	C19.5 H28 O8.5
SMILES	O[C@H]1CCC([C@H]2[C@@H]3OC(=O)[C@@]45[C@@]3(OC[C@@]12[C@@H]4CC[C@H]([C@H]5O)C(=O)O)O)(C)C.OC
Title of publication	Synthesis and revision of stereochemistry of rubescensin S
Authors of publication	Zhang, Mei; Zhang, Yangming; Lu, Wei; Nan, Fa-Jun
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2011
Journal volume	9
Journal issue	12
Pages of publication	4436
a	9.6172 ± 0.0017 Å
b	14.543 ± 0.003 Å
c	27.025 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3779.8 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151901.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151901.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151901.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151901.cif
21445	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151899, 7151900, 7151901, 7151902 via cif-deposit CGI script.	7151901.cif