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Information card for entry 2232362
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| Coordinates | 2232362.cif |
|---|---|
| Structure factors | 2232362.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1361 LCz-1081-1-1 18beta-GA-propargylamide |
|---|---|
| Chemical name | Propargylaminyl 3α-hydroxy-11-oxo-18β-olean-12-en-29-oate |
| Formula | C33 H49 N O3 |
| Calculated formula | C33 H49 N O3 |
| SMILES | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@](CC1)(C(=O)NCC#C)C)C)C)C)C |
| Title of publication | Propargylaminyl 3α-hydroxy-11-oxo-18β-olean-12-en-29-oate |
| Authors of publication | Czollner, Laszlo; Jordis, Ulrich; Mereiter, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3052 - o3053 |
| a | 6.7534 ± 0.0008 Å |
| b | 13.4879 ± 0.0016 Å |
| c | 31.132 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2835.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232362.cif 2232362.hkl |
| 181245 | 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 2/23/23. |
2232362.cif 2232362.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. |
2232362.cif 2232362.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232362.cif 2232362.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. | 2232362.cif 2232362.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232362.cif 2232362.hkl |
| 31017 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232362 via cif-deposit CGI script. |
2232362.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.