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Information card for entry 1503567
Preview
Coordinates | 1503567.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H14 N2 O5 |
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Calculated formula | C19 H14 N2 O5 |
SMILES | c1(c(ccc2c1N=C(C(c1c[nH]c3ccccc13)O2)C(=O)OC)O)C=O |
Title of publication | Sequential C-N and C-O bond formation in a single pot: synthesis of 2H-benzo[b][1,4]oxazines from 2,5-dihydroxybenzaldehyde and amino acid precursors. |
Authors of publication | Iqbal, Javed; Tangellamudi, Neelima D.; Dulla, Balakrishna; Balasubramanian, Sridhar |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 2 |
Pages of publication | 552 - 555 |
a | 9.0334 ± 0.0006 Å |
b | 7.3253 ± 0.0005 Å |
c | 23.9981 ± 0.0015 Å |
α | 90° |
β | 99.161 ± 0.001° |
γ | 90° |
Cell volume | 1567.76 ± 0.18 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.036 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0911 |
Weighted residual factors for all reflections included in the refinement | 0.0937 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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