Crystallography Open Database

Information card for entry 4027530

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Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O=C1[C@]2(O[C@@H](C[C@@H]2C=C)C(O)(C)C)CC(=O)C(=C1)C.O=C1[C@@]2(O[C@H](C[C@H]2C=C)C(O)(C)C)CC(=O)C(=C1)C
Title of publication	Total Synthesis of Natural Enantiomers of Heliespirones A and Cviathe Diastereoselective Intramolecular Hosomi-Sakurai Reaction
Authors of publication	Akari Miyawaki; Daisuke Kikuchi; Masu Niki; Yuki Manabe; Makoto Kanematsu; Hiromasa Yokoe; Masahiro Yoshida; Kozo Shishido
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8231 - 8243
a	6.527 ± 0.003 Å
b	22.527 ± 0.009 Å
c	9.912 ± 0.004 Å
α	90°
β	105.66 ± 0.03°
γ	90°
Cell volume	1403.3 ± 1 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027530.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027530.cif
81612	2013-04-15	cif/ Adding structures of 4027530 via cif-deposit CGI script.	4027530.cif