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Information card for entry 1517157
Preview
Coordinates | 1517157.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H29 N O2 S |
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Calculated formula | C24 H29 N O2 S |
SMILES | S1(=O)(=Nc2c3[C@H](C1)[C@H](C[C@H](c3c(cc2OC)C)C=C(C)C)C)c1ccccc1 |
Title of publication | Benzothiazines in synthesis. Toward the synthesis of pseudopteroxazole. |
Authors of publication | Harmata, Michael; Hong, Xuechuan; Barnes, Charles L. |
Journal of publication | Organic letters |
Year of publication | 2004 |
Journal volume | 6 |
Journal issue | 13 |
Pages of publication | 2201 - 2203 |
a | 5.4679 ± 0.0009 Å |
b | 8.3878 ± 0.0013 Å |
c | 45.772 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2099.3 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1553 |
Residual factor for significantly intense reflections | 0.0671 |
Weighted residual factors for significantly intense reflections | 0.1479 |
Weighted residual factors for all reflections included in the refinement | 0.1932 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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. |
1517157.cif |
120425 | 2014-07-15 | cif/ Adding structures of 1517157 via cif-deposit CGI script. |
1517157.cif |
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Users of the data should acknowledge the original authors of the
structural data.