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Information card for entry 2018531
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| Coordinates | 2018531.cif |
|---|---|
| Structure factors | 2018531.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | baicalein‒nicotinamide (1/1) |
|---|---|
| Chemical name | pyridine-3-carboxamide‒5,6,7-trihydroxy-2-phenyl-4<i>H</i>-chromen-4-one (1/1) |
| Formula | C21 H16 N2 O6 |
| Calculated formula | C21 H16 N2 O6 |
| SMILES | o1c(cc(=O)c2c(O)c(O)c(O)cc12)c1ccccc1.O=C(N)c1cnccc1 |
| Title of publication | A 1:1 cocrystal of baicalein with nicotinamide |
| Authors of publication | Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o262 - o265 |
| a | 5.248 ± 0.002 Å |
| b | 11.422 ± 0.003 Å |
| c | 14.952 ± 0.004 Å |
| α | 84.38 ± 0.03° |
| β | 82.29 ± 0.03° |
| γ | 79.83 ± 0.03° |
| Cell volume | 871.7 ± 0.5 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.1807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018531.cif 2018531.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018531.cif 2018531.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018531.cif 2018531.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018531.cif 2018531.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018531.cif 2018531.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018531.cif 2018531.hkl |
| 63873 | 2012-08-10 | cif/ Adding structures of 2018531 via cif-deposit CGI script. |
2018531.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.