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Information card for entry 1505799
Preview
| Coordinates | 1505799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | methyl(1S,3S,10S,14S,18S)-20-hydroxy-18- (hydroxymethyl)-14-methyl-12-azahexacyclo [10.6.1.11,4.07,20.010,18.015,19]icosane-3-carboxylate |
|---|---|
| Formula | C23 H35 N O4 |
| Calculated formula | C23 H35 N O4 |
| SMILES | N12[C@H]3[C@H](CC[C@]4([C@@H](C1)CC[C@@H]1[C@@]5(O)[C@@]34C[C@H]([C@H]5CC1)C(=O)OC)CO)[C@@H](C2)C |
| Title of publication | Daphnioldhanins A-C, alkaloids from Daphniphyllum oldhami |
| Authors of publication | Mu, Shu-Zhen; Wang, Ye; He, Hong-Ping; Yang, Xian-Wen; Wang, Yue-Hu; Di, Ying-Tong; Lu, Yang; Chang, Ying; Hao, Xiao-Jiang |
| Journal of publication | Journal of natural products |
| Year of publication | 2006 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 1065 - 1069 |
| a | 7.913 ± 0.0016 Å |
| b | 9.484 ± 0.0019 Å |
| c | 26.271 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1971.6 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1806 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.39 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505799.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505799.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1505799.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505799.cif |
| 47746 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505799 via cif-deposit CGI script. |
1505799.cif |
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Users of the data should acknowledge the original authors of the
structural data.