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Information card for entry 2237213
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| Coordinates | 2237213.cif |
|---|---|
| Structure factors | 2237213.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Narciclasine hemihydrate |
|---|---|
| Chemical name | (2<i>S</i>,3<i>R</i>,4<i>S</i>,4a<i>R</i>)-2,3,4,7-Tetrahydroxy-3,4,4a,5- tetrahydro[1,3]dioxolo[4,5-<i>j</i>]phenanthridin-6(2<i>H</i>)-one hemihydrate |
| Formula | C14 H14 N O7.5 |
| Calculated formula | C14 H13.75 N O7.5 |
| SMILES | O1COc2c1c(O)c1c(c2)C2=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC1=O.O |
| Title of publication | (2<i>S</i>,3<i>R</i>,4<i>S</i>,4a<i>R</i>)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-<i>j</i>]phenanthridin-6(2<i>H</i>)-one hemihydrate |
| Authors of publication | Jucov, Evgheni; Kornienko, Alexander; Masi, Marco; Evidente, Antonio; Antipin, Mikhail |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o9 - o10 |
| a | 10.90063 ± 0.00008 Å |
| b | 20.37357 ± 0.00017 Å |
| c | 11.88385 ± 0.00009 Å |
| α | 90° |
| β | 104.355 ± 0.0008° |
| γ | 90° |
| Cell volume | 2556.82 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237213.cif 2237213.hkl |
| 181294 | 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 2/23/72. |
2237213.cif 2237213.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. |
2237213.cif 2237213.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237213.cif 2237213.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. | 2237213.cif 2237213.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237213.cif 2237213.hkl |
| 73437 | 2013-02-20 | cif/ Adding structures of 2237213 via cif-deposit CGI script. |
2237213.cif |
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Users of the data should acknowledge the original authors of the
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