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Information card for entry 4033124
Preview
Coordinates | 4033124.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | C-dash |
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Formula | C15 H14 N2 O3 |
Calculated formula | C15 H14 N2 O3 |
SMILES | c1(c2c(c(c(cc2)OC)OC)O)nc2ccccc2[nH]1 |
Title of publication | Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion. |
Authors of publication | Takagi, Koji; Ito, Kaede; Yamada, Yoshihiro; Nakashima, Takuya; Fukuda, Ryoichi; Ehara, Masahiro; Masu, Hyuma |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12173 - 12180 |
a | 4.9539 ± 0.00008 Å |
b | 21.3695 ± 0.0003 Å |
c | 11.9647 ± 0.0002 Å |
α | 90° |
β | 98.6035 ± 0.001° |
γ | 90° |
Cell volume | 1252.36 ± 0.03 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 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 | 0.0353 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.0923 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4033124.html
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Users of the data should acknowledge the original authors of the
structural data.