Information card for entry 1555572

Structure parameters

• Chemical name: (4aS,4bR,6S,10bR)-8,9-dimethoxy-1,1,4a,10b-tetramethyl-7-nitro-1,2,3,4,4a,4b,5,6,10b,11,12,12a,-dodecahydrochrysene-6-carbonitrile
• Formula: C25 H34 N2 O4
• Calculated formula: C25 H34 N2 O4
• SMILES: O=N(=O)c1c(OC)c(OC)cc2[C@@]3(CC[C@H]4C(C)(C)CCC[C@@]4([C@H]3C[C@H](C#N)c12)C)C
• Title of publication: Expanding Diversity without Protecting Groups: (+)-Sclareolide to Indolosesquiterpene Alkaloid Mycoleptodiscin A and Analogues.
• Authors of publication: Nagaraju, Karre; Chegondi, Rambabu; Chandrasekhar, Srivari
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2684 - 2687
• a: 6.0956 ± 0.0002 Å
• b: 15.5691 ± 0.0007 Å
• c: 24.6358 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2338.01 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0874
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No