Information card for entry 1504997

Structure parameters

• 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 ų
• 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