Crystallography Open Database

Information card for entry 7153010

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Structure parameters

Formula	C11 H18 O4
Calculated formula	C11 H18 O4
SMILES	O(C)C(=O)[C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C=C
Title of publication	Total synthesis and biological evaluation of (-)-atrop-abyssomicin C.
Authors of publication	Bihelovic, Filip; Karadzic, Ivanka; Matovic, Radomir; Saicic, Radomir N.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	33
Pages of publication	5413 - 5424
a	6.8534 ± 0.0005 Å
b	9.4451 ± 0.0005 Å
c	9.3061 ± 0.0006 Å
α	90°
β	94.8 ± 0.006°
γ	90°
Cell volume	600.28 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0584
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0581
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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.	7153010.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153010.cif
87725	2013-08-27	cif/ Adding structures of 7153010 via cif-deposit CGI script.	7153010.cif