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Information card for entry 2233439
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| Coordinates | 2233439.cif |
|---|---|
| Structure factors | 2233439.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-Cyano-11-oxo-3,4-seco-12a-aza-<i>C</i>-homoolean-4(23)-en-28-oic acid methyl ester |
|---|---|
| Formula | C31 H48 N2 O3 |
| Calculated formula | C31 H48 N2 O3 |
| SMILES | O=C1N[C@H]2[C@]([C@@]3(CC[C@@H](C(=C)C)[C@](CCC#N)([C@H]3C1)C)C)(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C |
| Title of publication | 3-Cyano-11-oxo-3,4-seco-12a-aza-<i>C</i>-homoolean-4(23)-en-28-oic acid methyl ester |
| Authors of publication | Froelich, A.; Bednarczyk-Cwynar, B.; Gzella, A. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o532 |
| a | 6.8549 ± 0.001 Å |
| b | 11.711 ± 0.002 Å |
| c | 17.356 ± 0.003 Å |
| α | 90° |
| β | 91.607 ± 0.013° |
| γ | 90° |
| Cell volume | 1392.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2233439.cif 2233439.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. |
2233439.cif 2233439.hkl |
| 181256 | 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 2/23/34. |
2233439.cif 2233439.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. |
2233439.cif 2233439.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233439.cif 2233439.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233439.cif 2233439.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. | 2233439.cif 2233439.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233439.cif 2233439.hkl |
| 38232 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233439 via cif-deposit CGI script. |
2233439.cif |
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Users of the data should acknowledge the original authors of the
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