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Information card for entry 1504453
Preview
| Coordinates | 1504453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C37 H45 N O5 |
|---|---|
| Calculated formula | C37 H45 N O5 |
| SMILES | N1(c2c3cc4OCOc4cc3ccc2c2c([C@H]1CC1=C[C@@H]3[C@@H](CC1)[C@](OC)(CC[C@H]3C(C)C)C)c(OC)c(OC)cc2)C |
| Title of publication | Dihydrobenzo[c]phenanthridine alkaloids from stem bark of Zanthoxylum nitidum. |
| Authors of publication | Yang, Cheng-Hui; Cheng, Ming-Jen; Chiang, Michael Y.; Kuo, Yueh-Hsiung; Wang, Chyi-Jia; Chen, Ih-Sheng |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 669 - 673 |
| a | 6.9588 ± 0.0017 Å |
| b | 12.409 ± 0.003 Å |
| c | 18.863 ± 0.004 Å |
| α | 90° |
| β | 90 ± 0.02° |
| γ | 90° |
| Cell volume | 1628.9 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.2198 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504453.cif |
| 201954 | 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. |
1504453.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1504453.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504453.cif |
| 42072 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504453 via cif-deposit CGI script. |
1504453.cif |
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