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Information card for entry 4506455
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Coordinates | 4506455.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 1:1 complex of pyrogallol and pyrazinamide |
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Formula | C11 H11 N3 O4 |
Calculated formula | C11 H11 N3 O4 |
SMILES | c1(c(c(ccc1)O)O)O.c1(cnccn1)C(=O)N |
Title of publication | Crystal Structures of Pyrogallol, Its Hydrate, and Stable MultipleZ′ Cocrystals with N-Heterocycles Containing Metastable Conformers of Pyrogallol |
Authors of publication | Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 8 |
Pages of publication | 3944 |
a | 6.687 ± 0.009 Å |
b | 7.074 ± 0.009 Å |
c | 11.721 ± 0.016 Å |
α | 80.61 ± 0.02° |
β | 87.92 ± 0.02° |
γ | 76.02 ± 0.02° |
Cell volume | 530.8 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.1007 |
Residual factor for significantly intense reflections | 0.0779 |
Weighted residual factors for significantly intense reflections | 0.2035 |
Weighted residual factors for all reflections included in the refinement | 0.2176 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506455.cif |
179600 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/64. |
4506455.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506455.cif |
66179 | 2012-09-09 | cif/ Adding structures of 4506455 via cif-deposit CGI script. |
4506455.cif |
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Users of the data should acknowledge the original authors of the
structural data.