Crystallography Open Database

Information card for entry 2200021

2200020 << 2200021 >> 2200022

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2200021.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	6,7-dimethyl-3a,8a-dihydro-3H-8-oxa-cyclopenta[a]inden-5-yl benzoate
Formula	C20 H18 O3
Calculated formula	C20 H18 O3
SMILES	C1=CC[C@@H]2c3cc(c(c(c3O[C@H]12)C)C)OC(=O)c1ccccc1.C1=CC[C@H]2c3cc(c(c(c3O[C@@H]12)C)C)OC(=O)c1ccccc1
Title of publication	6,7-Dimethyl-3a,8a-dihydro-3<i>H</i>-8-oxacyclopenta[<i>a</i>]inden-5-yl benzoate
Authors of publication	Czugler, Mátyás; Bombicz, Petra
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	1
Pages of publication	o37 - o38
a	7.9964 ± 0.001 Å
b	18.6031 ± 0.001 Å
c	10.9254 ± 0.001 Å
α	90°
β	101.274 ± 0.005°
γ	90°
Cell volume	1593.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.131
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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