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Information card for entry 4021458
Preview
Coordinates | 4021458.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (1R*, 5R*)-7,7-divinyl-5-hydroxymethyl-6- oxabicyclo[3.2.1]octane-1-carboxylic acid |
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Formula | C13 H18 O4 |
Calculated formula | C13 H18 O4 |
SMILES | O1[C@@]2(CCC[C@](C2)(C(=O)O)C1(C=C)C=C)CO.O1[C@]2(CCC[C@@](C2)(C(=O)O)C1(C=C)C=C)CO |
Title of publication | Synthesis and Structure of Hydroxyl Acids of General Structure 7,7-Alkenyl/alkynyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane- 1-carboxylic Acid |
Authors of publication | Natalia Pérez-Hernández; Martín Febles; Cirilo Pérez; Matías L. Rodríguez; Concepción Foces-Foces; Julio D. Martín |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 1139 - 1151 |
a | 8.931 ± 0.0012 Å |
b | 14.491 ± 0.003 Å |
c | 12.03 ± 0.0013 Å |
α | 90° |
β | 128.818 ± 0.007° |
γ | 90° |
Cell volume | 1213.1 ± 0.3 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0607 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1296 |
Weighted residual factors for all reflections included in the refinement | 0.1362 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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