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Information card for entry 1519327
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Coordinates | 1519327.cif |
---|
Formula | C21 H16 O9 |
---|---|
Calculated formula | C21 H16 O9 |
SMILES | C1Oc2c(cc3c(c2)[C@]([C@]2([C@@H]3CC(=O)O2)C(=O)OC)(c2cc3c(cc2)OCO3)O)O1.C1Oc2c(cc3c(c2)[C@@]([C@@]2([C@H]3CC(=O)O2)C(=O)OC)(c2cc3c(cc2)OCO3)O)O1 |
Title of publication | Methyl 1,2-(acetoxy-C,O)-3-hydroxy-5,6-(methylenedioxy-O,O')-3- (3,4-methylenedioxyphenyl)indan-2-carboxylate |
Authors of publication | Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.; Subhash, P. V.; Moinuddin, S. G. A.; Kamakshi, C.; Venkateswarlu, R.; Ward, R. S.; Pelter, A. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 69 |
a | 7.4181 ± 0.0001 Å |
b | 16.6837 ± 0.0003 Å |
c | 27.9934 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3464.5 ± 0.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1285 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.0858 |
Weighted residual factors for all reflections included in the refinement | 0.1049 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1519327.html
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