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Information card for entry 4036909
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Coordinates | 4036909.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | CG-53 |
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Formula | C12 H13 N O2 |
Calculated formula | C12 H13 N O2 |
SMILES | O=C1N/C(=C\c2occc2)C(=C1CC)C |
Title of publication | Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties. |
Authors of publication | García-Iriepa, Cristina; Ernst, Hanna A.; Liang, Yu; Unterreiner, Andreas-Neil; Frutos, Luis Manuel; Sampedro, Diego |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 15 |
Pages of publication | 6292 - 6302 |
a | 11.728 ± 0.009 Å |
b | 14.884 ± 0.011 Å |
c | 6.523 ± 0.005 Å |
α | 90° |
β | 105.23 ± 0.04° |
γ | 90° |
Cell volume | 1098.7 ± 1.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0534 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.103 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036909.html
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Users of the data should acknowledge the original authors of the
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