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Information card for entry 1508379
Preview
Coordinates | 1508379.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(4-methoxybenzyl)-4-nitro-2H-indazole |
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Formula | C15 H13 N3 O3 |
Calculated formula | C15 H13 N3 O3 |
SMILES | c12c(c(ccc1)N(=O)=O)cn(n2)Cc1ccc(cc1)OC |
Title of publication | The Synthesis and Molecular Structure of 2-(4-Methoxybenzyl)-4-nitro-2H-indazole |
Authors of publication | Mamat, Constantin; Köckerling, Martin |
Journal of publication | Crystals |
Year of publication | 2012 |
Journal volume | 2 |
Journal issue | 2 |
Pages of publication | 176 - 181 |
a | 6.8994 ± 0.0001 Å |
b | 9.8052 ± 0.0002 Å |
c | 11.1525 ± 0.0002 Å |
α | 71.729 ± 0.001° |
β | 79.436 ± 0.001° |
γ | 74.349 ± 0.001° |
Cell volume | 685.83 ± 0.02 Å3 |
Cell temperature | 143 ± 2 K |
Ambient diffraction temperature | 143 ± 2 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 | 0.058 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.1238 |
Weighted residual factors for all reflections included in the refinement | 0.1352 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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