Information card for entry 1569431

Structure parameters

• Chemical name: methyl (1S,2S,4aS)-1,4a-dimethyl-7-nitro-2-(nitrooxy)-6-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• Formula: C26 H27 N2 O9
• Calculated formula: C26 H27 N2 O9
• Title of publication: Total synthesis of atropisomeric indolosesquiterpenoids <i>via</i> N-N bond formation: dixiamycins A and B.
• Authors of publication: Nandi, Rhituparna; Niyogi, Sovan; Kundu, Sourav; Gavit, Vipin R.; Munda, Mintu; Murmu, Ranjit; Bisai, Alakesh
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 8047 - 8053
• a: 6.0808 ± 0.0001 Å
• b: 13.2575 ± 0.0002 Å
• c: 31.0012 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.2 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No