Information card for entry 7217559

Structure parameters

• Formula: C22 H31 Cl O3
• Calculated formula: C22 H31 Cl O3
• SMILES: ClC1=C(C[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(=O)C)CC[C@]4([C@@H]3CC[C@@]12C)C)C=O
• Title of publication: Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative
• Authors of publication: Ruiz, Alberto; Pérez, Hiram; Morera-Boado, Cercis; Almagro, Luis; da Silva, Cecilia C. P.; Ellena, Javier; García de la Vega, José M.; Martínez-Álvarez, Roberto; Suárez, Margarita; Martín, Nazario
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 7802
• a: 7.482 ± 0.0001 Å
• b: 22.751 ± 0.0003 Å
• c: 36.294 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6178.07 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216547
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No