Crystallography Open Database

Information card for entry 2006040

2006039 << 2006040 >> 2006041

Preview

Coordinates	2006040.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6- epoxyisobenzofuran-7-carboxylate
Formula	C21 H30 O5
Calculated formula	C21 H30 O5
SMILES	O(C(=O)[C@H]1[C@@H]2O[C@@]3(C=C2)[C@@H]1C(=O)OC3(C)C)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
Title of publication	Configurations of Cycloadducts Formed in Asymmetric Intramolecular Diels–Alder Reactions
Authors of publication	Breu, J.; Butz, T.; Range, K.-J.; Sauer, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	4
Pages of publication	515 - 517
a	7.4918 ± 0.0007 Å
b	11.3118 ± 0.0013 Å
c	24.245 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2054.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections	0.0875
Weighted residual factors for significantly intense reflections	0.0821
Goodness-of-fit parameter for all reflections	1.016
Goodness-of-fit parameter for significantly intense reflections	1.075
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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