Information card for entry 1504933

Structure parameters

• Common name: C21H27N3O5=epi-(1).MeOH
• Formula: C21 H27 N3 O5
• Calculated formula: C21 H27 N3 O5
• SMILES: N1(C(=N[C@](C1=O)(Cc1ccc(O)cc1)[C@H](OC)c1ccc(OC)cc1)N)C.OC.N1(C(=N[C@@](C1=O)(Cc1ccc(O)cc1)[C@@H](OC)c1ccc(OC)cc1)N)C.OC
• Title of publication: Total synthesis of (+/-)-calcaridine A and (+/-)-epi-calcaridine A.
• Authors of publication: Koswatta, Panduka B.; Sivappa, Rasapalli; Dias, H. V. Rasika; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 5055 - 5058
• a: 12.3916 ± 0.0006 Å
• b: 8.4464 ± 0.0004 Å
• c: 19.6714 ± 0.001 Å
• α: 90°
• β: 101.228 ± 0.001°
• γ: 90°
• Cell volume: 2019.49 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No