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Information card for entry 1505902
Preview
Coordinates | 1505902.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H28 N2 O5 |
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Calculated formula | C25 H28 N2 O5 |
SMILES | c12[nH]cc(c1ccc(c2)[C@@H]([C@@H](NC(=O)OCc1ccccc1)C(=O)OCC)C(C)C)C=O.c12[nH]cc(c1ccc(c2)[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)OCC)C(C)C)C=O |
Title of publication | Total synthesis of stephanotic acid methyl ester. |
Authors of publication | Bentley, David J.; Slawin, Alexandra M. Z.; Moody, Christopher J. |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 10 |
Pages of publication | 1975 - 1978 |
a | 14.248 ± 0.003 Å |
b | 7.7909 ± 0.0016 Å |
c | 22.151 ± 0.005 Å |
α | 90° |
β | 108.455 ± 0.003° |
γ | 90° |
Cell volume | 2332.4 ± 0.9 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0438 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0855 |
Weighted residual factors for all reflections included in the refinement | 0.0902 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505902.cif |
131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1505902.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505902.cif |
47838 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505902 via cif-deposit CGI script. |
1505902.cif |
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Users of the data should acknowledge the original authors of the
structural data.