Information card for entry 4505739

Structure parameters

• Chemical name: (R,S)-Cyclo-[phenylalanine-(2-amino-7-cyano -4-methoxyindan-2-carboxylic acid)
• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: O=C1[C@]2(NC(=O)[C@@H](N1)Cc1ccccc1)Cc1c(OC)ccc(C#N)c1C2
• Title of publication: Organic Crystal Engineering with Piperazine-2,5-diones. 4. Crystal Packing of Piperazinediones Derived from 2-Amino-7-cyano-4-methoxyindan-2-carboxylic Acid
• Authors of publication: Jagadish, Bhumasamudram; Carducci, Michael D.; Bosshard, Christian; Günter, Peter; Margolis, Jason I.; Williams, Lawrence J.; Mash, Eugene A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 811
• a: 11.042 ± 0.004 Å
• b: 6.121 ± 0.002 Å
• c: 13.549 ± 0.005 Å
• α: 90°
• β: 104.805 ± 0.007°
• γ: 90°
• Cell volume: 885.3 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No