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Information card for entry 1550336
Preview
Coordinates | 1550336.cif |
---|---|
Structure factors | 1550336.hkl |
Original IUCr paper | HTML |
Formula | C9 H11 N O3 |
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Calculated formula | C9 H11 N O3 |
SMILES | O(C)c1cc(CNC=O)ccc1O |
Title of publication | Polar crystal of vanillylformamide through replacement of the alkene by an isosteric formamide group |
Authors of publication | Baillargeon, Pierre; Rahem, Tarik; Amigo, Carl; Fortin, Daniel; Dory, Yves L. |
Journal of publication | IUCrData |
Year of publication | 2018 |
Journal volume | 3 |
Journal issue | 12 |
Pages of publication | x181630 |
a | 4.8011 ± 0.0002 Å |
b | 6.5522 ± 0.0003 Å |
c | 7.5052 ± 0.0003 Å |
α | 93.618 ± 0.002° |
β | 107.044 ± 0.002° |
γ | 95.658 ± 0.002° |
Cell volume | 223.575 ± 0.017 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0548 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.1447 |
Weighted residual factors for all reflections included in the refinement | 0.154 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
212403 (current) | 2018-12-06 | cif/ hkl/ Adding structures of 1550336 via cif-deposit CGI script. |
1550336.cif 1550336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.