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Information card for entry 4036333
Preview
Coordinates | 4036333.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H11 N O |
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Calculated formula | C14 H11 N O |
SMILES | O=C1/C(=C/c2[nH]ccc2)Cc2ccccc12 |
Title of publication | Molecular Structure and Photoinduced Intramolecular Hydrogen Bonding in 2-Pyrrolylmethylidene Cycloalkanones. |
Authors of publication | Sigalov, Mark; Shainyan, Bagrat; Chipanina, Nina; Oznobikhina, Larisa; Strashnikova, Natalia; Sterkhova, Irina |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 21 |
Pages of publication | 10521 - 10535 |
a | 12.0888 ± 0.0008 Å |
b | 5.8043 ± 0.0004 Å |
c | 15.2224 ± 0.001 Å |
α | 90° |
β | 108.199 ± 0.002° |
γ | 90° |
Cell volume | 1014.68 ± 0.12 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 | 0.0529 |
Residual factor for significantly intense reflections | 0.044 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
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/4036333.html
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