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Information card for entry 7240462
Preview
Coordinates | 7240462.cif |
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Original paper (by DOI) | HTML |
Chemical name | methyl 2,6-diaminobenzoate |
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Formula | C8 H10 N2 O2 |
Calculated formula | C8 H10 N2 O2 |
SMILES | O=C(OC)c1c(N)cccc1N |
Title of publication | N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives. |
Authors of publication | Wallis, John D.; Garner, Alun Christopher; Yang, Songjie |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 5.4015 ± 0.0006 Å |
b | 11.0987 ± 0.0011 Å |
c | 13.6141 ± 0.0017 Å |
α | 90° |
β | 97.202 ± 0.012° |
γ | 90° |
Cell volume | 809.72 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0579 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.1101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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251828 (current) | 2020-05-07 | cif/ Adding structures of 7240462, 7240463, 7240464, 7240465 via cif-deposit CGI script. |
7240462.cif |
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