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Information card for entry 4027564
Preview
Coordinates | 4027564.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H30 N2 O2 |
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Calculated formula | C25 H30 N2 O2 |
SMILES | O=c1cc[nH]c2c1c(/N=C1\C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)c(cc2C)C |
Title of publication | Synthesis and Structural Investigation of an "Oxazinoquinolinespirohexadienone" That Only Exists as Its Long-Wavelength Ring-Opened Quinonimine Isomer |
Authors of publication | Benjamin J. Pollock; Christos A. Sikes; Ryan P. Ter Louw; Scott R. Hawken; Amy L. Speelman; Eugene J. Lynch; Daniel J. Stanford; Kraig A. Wheeler; Jason G. Gillmore |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8689 - 8695 |
a | 13.2473 ± 0.0003 Å |
b | 11.0985 ± 0.0002 Å |
c | 30.004 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4411.34 ± 0.16 Å3 |
Cell temperature | 446 ± 2 K |
Ambient diffraction temperature | 446 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1119 |
Residual factor for significantly intense reflections | 0.0538 |
Weighted residual factors for significantly intense reflections | 0.1113 |
Weighted residual factors for all reflections included in the refinement | 0.1354 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178454 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75. |
4027564.cif |
81648 | 2013-04-15 | cif/ Adding structures of 4027564 via cif-deposit CGI script. |
4027564.cif |
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Users of the data should acknowledge the original authors of the
structural data.