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Information card for entry 2233317
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| Coordinates | 2233317.cif |
|---|---|
| Structure factors | 2233317.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | kallolide A acetate pyrazoline |
|---|---|
| Chemical name | 7-methyl-16-oxo-4,10-bis(prop-1-en-2-yl)-17,18-dioxa-14,15- diazatetracyclo[9.4.2.1^6,9^.0^1,12^]octadeca-6,8,14-trien-5-yl acetate |
| Formula | C23 H28 N2 O5 |
| Calculated formula | C23 H28 N2 O5 |
| SMILES | o1c2[C@@H](OC(=O)C)[C@@H](CC[C@]34[C@H]([C@@H](OC3=O)[C@H](c1cc2C)C(=C)C)CN=N4)C(=C)C |
| Title of publication | Kallolide A acetate pyrazoline |
| Authors of publication | Rodríguez-Escudero, Idaliz; Marrero, Jeffrey; Rodríguez, Abimael D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o41 - o42 |
| a | 10.593 ± 0.006 Å |
| b | 12.426 ± 0.007 Å |
| c | 17.099 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2251 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233317.cif 2233317.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233317.cif 2233317.hkl |
| 181255 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/33. |
2233317.cif 2233317.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233317.cif 2233317.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233317.cif 2233317.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. | 2233317.cif 2233317.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233317.cif 2233317.hkl |
| 32383 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233317 via cif-deposit CGI script. |
2233317.cif |
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Users of the data should acknowledge the original authors of the
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