Crystallography Open Database

Information card for entry 2004843

2004842 << 2004843 >> 2004844

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Coordinates	2004843.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	azuleno[4,5-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-9-hydroxy- 3,6,9-trimethyl-[3S-(3α,3aα,9α,9aα,9bβ)]
Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O=C1O[C@H]2[C@H]([C@@H]1C)CCC(=C1[C@@H]2[C@](C)(O)CC1)C
Title of publication	The Guaianolide 11β<i>H</i>,13-Dihydromicheliolide
Authors of publication	Castañeda-Acosta, J.; Fischer, N. H.; Fronczek, F. R.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	5
Pages of publication	1263 - 1266
a	8.5033 ± 0.0008 Å
b	8.8856 ± 0.0006 Å
c	10.773 ± 0.001 Å
α	101.29 ± 0.01°
β	97.7 ± 0.01°
γ	118.42 ± 0.01°
Cell volume	677.24 ± 0.14 Å³
Cell temperature	299 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.048
Goodness-of-fit parameter for significantly intense reflections	2.72
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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