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Information card for entry 4505739
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Coordinates | 4505739.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (R,S)-Cyclo-[phenylalanine-(2-amino-7-cyano -4-methoxyindan-2-carboxylic acid) |
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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 Å3 |
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 |
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