Information card for entry 4513558

Structure parameters

• Chemical name: (1S,2R,3aS,4R,9aR)-ethyl 4-(tert-butyldimethylsilyloxy)-2-hydroxy-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-1-carboxylate
• Formula: C23 H36 O5 Si
• Calculated formula: C23 H36 O5 Si
• SMILES: [Si](O[C@H]1c2c(c(OC)ccc2)C[C@@H]2[C@@H]1C[C@H]([C@H]2C(=O)OCC)O)(C(C)(C)C)(C)C.[Si](O[C@@H]1c2c(c(OC)ccc2)C[C@H]2[C@H]1C[C@@H]([C@@H]2C(=O)OCC)O)(C(C)(C)C)(C)C
• Title of publication: Regio- and Stereocontrolled Dieckmann Approach to Treprostinil-Inspired, Polycyclic Scaffold For Building Macrocyclic Diversity.
• Authors of publication: Chamakuri, Srinivas; Jogula, Srinvas; Arya, Prabhat
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 437 - 441
• a: 35.945 ± 0.005 Å
• b: 7.1685 ± 0.001 Å
• c: 24.167 ± 0.003 Å
• α: 90°
• β: 130.561 ± 0.002°
• γ: 90°
• Cell volume: 4730.9 ± 1.1 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0943
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No