Information card for entry 7227748

Structure parameters

• Chemical name: 2,5-Bis(17alpha-ethynyl-estra-1,3,5-(10)-trien-17beta-ol-3-methyl ether)-4-nitroaniline
• Formula: C48 H54 N2 O6
• Calculated formula: C48 H54 N2 O6
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@]1(C#Cc1c(cc(C#C[C@]2([C@]3(CC[C@H]4[C@@H](CCc5cc(ccc45)OC)[C@@H]3CC2)C)O)c(c1)N(=O)=O)N)O)C)OC
• Title of publication: Synthesis of steroidal molecular compasses: exploration of the controlled assembly of solid organic materials
• Authors of publication: Aguilar-Valdez, Nancy; Maldonado-Domínguez, Mauricio; Arcos-Ramos, Rafael; Romero-Ávila, Margarita; Santillan, Rosa; Farfán, Norberto
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 1771
• a: 11.8249 ± 0.0002 Å
• b: 13.9462 ± 0.0003 Å
• c: 26.1937 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4319.67 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No