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Information card for entry 2226073
Preview
| Coordinates | 2226073.cif |
|---|---|
| Structure factors | 2226073.hkl |
| Original IUCr paper | HTML |
| Common name | koetjapic acid chloroform hemisolvate |
|---|---|
| Chemical name | (3<i>R</i>,4a<i>R</i>,4b<i>S</i>,7<i>S</i>,8<i>S</i>,10b<i>S</i>,12a<i>S</i>)- 7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)- 1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid chloroform hemisolvate |
| Formula | C30.5 H46.5 Cl1.5 O4 |
| Calculated formula | C30.5 H46.5 Cl1.4995 O4 |
| Title of publication | Koetjapic acid chloroform hemisolvate |
| Authors of publication | Nassar, Z. D.; Aisha, A. F. A.; Majid, A. M. S. Abdul; Yeap, Chin Sing; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1301 - o1302 |
| a | 12.895 ± 0.0003 Å |
| b | 33.7309 ± 0.0008 Å |
| c | 6.5307 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2840.59 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181181 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/60. |
2226073.cif 2226073.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226073.cif 2226073.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226073.cif 2226073.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. | 2226073.cif 2226073.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226073.cif 2226073.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226073.cif 2226073.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226073.cif 2226073.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226073.cif |
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Users of the data should acknowledge the original authors of the
structural data.