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Information card for entry 4028072
Preview
Coordinates | 4028072.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H22 N2 O8 |
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Calculated formula | C21 H22 N2 O8 |
SMILES | N(=O)(=O)c1cc(C(=O)O[C@H]([C@@]23[C@H]([C@@]2([C@@H]2C=C[C@H]3C2)C)C(=O)OC)CC)cc(N(=O)=O)c1.N(=O)(=O)c1cc(C(=O)O[C@@H]([C@]23[C@@H]([C@]2([C@H]2C=C[C@@H]3C2)C)C(=O)OC)CC)cc(N(=O)=O)c1 |
Title of publication | Chiral Cyclopropenyl Ketones: Reactive and Selective Diels-Alder Dienophiles |
Authors of publication | Laural A. Fisher; Natalee J. Smith; Joseph M. Fox |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3342 - 3348 |
a | 8.1567 ± 0.001 Å |
b | 10.7545 ± 0.0013 Å |
c | 12.9755 ± 0.0016 Å |
α | 109.98 ± 0.002° |
β | 103.478 ± 0.002° |
γ | 97.274 ± 0.002° |
Cell volume | 1013.4 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0412 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for significantly intense reflections | 0.1403 |
Weighted residual factors for all reflections included in the refinement | 0.1483 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178459 (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 4/02/80. |
4028072.cif |
94123 | 2014-01-21 | cif/ Adding structures of 4028072 via cif-deposit CGI script. |
4028072.cif |
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Users of the data should acknowledge the original authors of the
structural data.