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Information card for entry 1503758
Preview
Coordinates | 1503758.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C55 H67 N5 O5 |
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Calculated formula | C55 H67 N5 O5 |
SMILES | O=C1N[C@@H]([C@@H](C=CCC(=O)N[C@@H]([C@@H](C=CC1)C)c1ccccc1)C)c1ccccc1.O=CN(C)C |
Title of publication | Reaction discovery employing macrocycles: transannular cyclizations of macrocyclic bis-lactams. |
Authors of publication | Han, Chong; Rangarajan, Sathish; Voukides, Alicia C.; Beeler, Aaron B.; Johnson, Richard; Porco, Jr, John A |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 2 |
Pages of publication | 413 - 416 |
a | 9.3395 ± 0.0005 Å |
b | 10.0113 ± 0.0006 Å |
c | 26.2699 ± 0.0015 Å |
α | 90° |
β | 95.589 ± 0.003° |
γ | 90° |
Cell volume | 2444.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0569 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.0888 |
Weighted residual factors for all reflections included in the refinement | 0.0962 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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