Information card for entry 4033101

Structure parameters

• Formula: C30 H30 N2 O2
• Calculated formula: C30 H30 N2 O2
• SMILES: N1(C(=O)C(N(C(=O)/C1=C/c1ccccc1)c1ccccc1)c1ccc(cc1)C)C1CCCCC1
• Title of publication: Diastereoselective Synthesis of Functionalized Diketopiperazines through Post-transformational Reactions.
• Authors of publication: Balalaie, Saeed; Ramezani Kejani, Reihaneh; Ghabraie, Elmira; Darvish, Fatemeh; Rominger, Frank; Hamdan, Fatima; Bijanzadeh, Hamid Reza
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12141 - 12152
• a: 9.0717 ± 0.0011 Å
• b: 11.0319 ± 0.0012 Å
• c: 13.525 ± 0.0018 Å
• α: 89.234 ± 0.003°
• β: 71.16 ± 0.003°
• γ: 75.601 ± 0.003°
• Cell volume: 1237.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No