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Information card for entry 4035309
Preview
Coordinates | 4035309.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H16 N2 O3 |
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Calculated formula | C22 H16 N2 O3 |
SMILES | O=C1c2ccccc2C(O)(n2nc3ccccc3c12)c1ccccc1OC |
Title of publication | Acid-Promoted Bicyclization of Diaryl Alkynes: Synthesis of 2 H-Indazoles with in Situ Generated Diazonium Salt as Nitrogen Source. |
Authors of publication | Zhang, Cheng; Chang, Sailan; Dong, Shanliang; Qiu, Lihua; Xu, Xinfang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 16 |
Pages of publication | 9125 - 9136 |
a | 9.7816 ± 0.0009 Å |
b | 9.7843 ± 0.001 Å |
c | 9.9643 ± 0.0007 Å |
α | 85.321 ± 0.007° |
β | 76.276 ± 0.007° |
γ | 68.418 ± 0.009° |
Cell volume | 861.45 ± 0.15 Å3 |
Cell temperature | 294.99 ± 0.1 K |
Ambient diffraction temperature | 294.99 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1007 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.1059 |
Weighted residual factors for all reflections included in the refinement | 0.1348 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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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226773 (current) | 2019-11-11 | cif/ Adding structures of 4035309 via cif-deposit CGI script. |
4035309.cif |
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