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Information card for entry 7206491
Preview
Coordinates | 7206491.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (N'-(1-p-tolylethylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) |
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Formula | C22 H21 N3 O4 |
Calculated formula | C22 H21 N3 O4 |
SMILES | c1(cc(ccc1)O)C(=O)O.c1(ccncc1)C(=O)N/N=C(C)/c1ccc(cc1)C |
Title of publication | Covalent assistance in supramolecular synthesis: in situ modification and masking of the hydrogen bonding functionality of the supramolecular reagent isoniazid in co-crystals |
Authors of publication | Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 19 |
Pages of publication | 5692 |
a | 24.467 ± 0.0016 Å |
b | 7.3712 ± 0.0005 Å |
c | 10.8211 ± 0.0006 Å |
α | 90° |
β | 99.666 ± 0.006° |
γ | 90° |
Cell volume | 1923.9 ± 0.2 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 | 0.0583 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1515 |
Weighted residual factors for all reflections included in the refinement | 0.1631 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.722 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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