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Information card for entry 2235901
Preview
| Coordinates | 2235901.cif |
|---|---|
| Structure factors | 2235901.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Hydroxymethyl-10-methoxy-17,22- dioxapentacyclo[21.2.2.2^13,16^.1^3,7^.0^11,30^]triaconta- 1(25),3,5,7(30),8,10,13,15,23,26,28-undecaene-2,12-dione acetone monosolvate |
|---|---|
| Formula | C33 H32 O7 |
| Calculated formula | C33 H32 O7 |
| SMILES | O=C1c2c(OC)ccc3ccc(OC)c(c23)C(=O)c2ccc(OCCCCOc3ccc1cc3)cc2.O=C(C)C |
| Title of publication | 4-Hydroxymethyl-10-methoxy-17,22-dioxapentacyclo[21.2.2.2^13,16^.1^3,7^.0^11,30^]triaconta-1(25),3,5,7(30),8,10,13,15,23,26,28-undecaene-2,12-dione acetone monosolvate |
| Authors of publication | Hijikata, Daichi; Sasagawa, Kosuke; Yoshiwaka, Sayaka; Okamoto, Akiko; Yonezawa, Noriyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2598 - o2599 |
| a | 15.4948 ± 0.0003 Å |
| b | 16.1272 ± 0.0003 Å |
| c | 22.443 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5608.23 ± 0.18 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54187 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. |
2235901.cif 2235901.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. |
2235901.cif 2235901.hkl |
| 181281 | 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 2/23/59. |
2235901.cif 2235901.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. |
2235901.cif 2235901.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235901.cif 2235901.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. | 2235901.cif 2235901.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235901.cif 2235901.hkl |
| 65979 | 2012-09-06 | cif/ Adding structures of 2235901 via cif-deposit CGI script. |
2235901.cif |
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Users of the data should acknowledge the original authors of the
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