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Information card for entry 1504997
Preview
| Coordinates | 1504997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H27 N3 O3 |
|---|---|
| Calculated formula | C30 H27 N3 O3 |
| SMILES | n1(nnc2c1cccc2)OC(=O)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCCCCC |
| Title of publication | Commercialization and Late-Stage Development of a Semisynthetic Antifungal API: Anidulafungin/d-Fructose (Eraxis) |
| Authors of publication | Norris, Timothy; VanAlsten, John; Hubbs, Stephen; Ewing, Marcus; Cai, Weiling; Jorgensen, Matthew L.; Bordner, Jon; Jensen, Grace O. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2008 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 447 |
| a | 52.7951 ± 0.0012 Å |
| b | 7.8456 ± 0.0002 Å |
| c | 12.2836 ± 0.0002 Å |
| α | 90° |
| β | 99.379 ± 0.001° |
| γ | 90° |
| Cell volume | 5019.96 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0873 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1955 |
| Weighted residual factors for all reflections included in the refinement | 0.2172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1504997.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. |
1504997.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504997.cif |
| 44423 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 1504997 via cif-deposit CGI script. |
1504997.cif |
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Users of the data should acknowledge the original authors of the
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