Information card for entry 4505740

Structure parameters

• Chemical name: (S,S)-Cyclo-[phenylalanine-(2-amino-7-cyano -4-methoxyindan-2-carboxylic acid)
• Formula: C21 H19 N3 O3
• Calculated formula: C21 H19 N3 O3
• SMILES: N1[C@]2(C(=O)N[C@H](C1=O)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: 10.9128 ± 0.0012 Å
• b: 6.0767 ± 0.0007 Å
• c: 13.7533 ± 0.0015 Å
• α: 90°
• β: 94.08 ± 0.002°
• γ: 90°
• Cell volume: 909.72 ± 0.18 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: 0.087
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No