Information card for entry 7227747

Structure parameters

• Chemical name: 2,5-Bis(17alpha-ethynyl-5delta-androst-2-en-17beta-ol)-4-nitroaniline
• Formula: C48 H62 N2 O4
• Calculated formula: C48 H62 N2 O4
• SMILES: C1C=CC[C@H]2CC[C@H]3[C@H]([C@]12C)CC[C@@]1([C@@H]3CC[C@@]1(C#Cc1c(cc(C#C[C@@]2([C@@]3(CC[C@@H]4[C@H](CC[C@@H]5CC=CC[C@@]45C)[C@H]3CC2)C)O)c(c1)N)N(=O)=O)O)C
• 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: 39.169 ± 0.008 Å
• b: 7.5511 ± 0.0015 Å
• c: 16.702 ± 0.003 Å
• α: 90°
• β: 95.27 ± 0.03°
• γ: 90°
• Cell volume: 4919.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No