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Information card for entry 8102082
Preview
Coordinates | 8102082.cif |
---|
Chemical name | dimethyl 2-(tert-butylamino)-5-benzoyl-6-phenyl-4H-pyran-3,4-dicarboxylate |
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Formula | C26 H27 N O6 |
Calculated formula | C26 H27 N O6 |
SMILES | O1C(=C(C(C(=C1c1ccccc1)C(=O)c1ccccc1)C(=O)OC)C(=O)OC)NC(C)(C)C |
Title of publication | Crystal structure of dimethyl 2-(tert-butylamino)-5-benzoyl-6-phenyl- 4H-pyran-3,4-dicarboxylate, C~26~H~27~NO~6~ |
Authors of publication | Zonouzi, A.; Rahmani, H.; Kamali, A.; Jahangiri, A. |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2006 |
Journal volume | 221 |
Journal issue | 4 |
Pages of publication | 557 - 558 |
a | 15.0094 ± 0.0009 Å |
b | 15.8112 ± 0.001 Å |
c | 20.0305 ± 0.0012 Å |
α | 90° |
β | 102.295 ± 0.01° |
γ | 90° |
Cell volume | 4644.5 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0746 |
Residual factor for significantly intense reflections | 0.0503 |
Weighted residual factors for significantly intense reflections | 0.1279 |
Weighted residual factors for all reflections included in the refinement | 0.1422 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176728 (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 8. |
8102082.cif |
108008 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102082.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102082.cif |
12821 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102082 via cif-deposit CGI script. |
8102082.cif |
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Users of the data should acknowledge the original authors of the
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