Information card for entry 1501931

Structure parameters

• Formula: C11 H9 Cl N2 O2
• Calculated formula: C11 H9 Cl N2 O2
• SMILES: Clc1nc2O[C@]34[C@H](c2cc1)C(=O)N[C@H]3CC4.Clc1nc2O[C@@]34[C@@H](c2cc1)C(=O)N[C@@H]3CC4
• Title of publication: Synthesis of phantasmidine.
• Authors of publication: Zhou, Quan; Snider, Barry B.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 526 - 529
• a: 5.6626 ± 0.0002 Å
• b: 9.637 ± 0.0003 Å
• c: 18.9453 ± 0.0007 Å
• α: 90°
• β: 94.067 ± 0.002°
• γ: 90°
• Cell volume: 1031.25 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No