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Information card for entry 2017662
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Coordinates | 2017662.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'- piperazine]-3',6'-dione dimethylformamide solvate |
---|---|
Formula | C23 H26 Br N3 O4 |
Calculated formula | C23 H26 Br N3 O4 |
SMILES | Brc1cc2C[C@]3(NC(=O)[C@@H](NC3=O)Cc3ccccc3)Cc2cc1OC.O=CN(C)C |
Title of publication | A synchrotron study of (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'-piperazine]-3',6'-dione dimethylformamide solvate |
Authors of publication | Nichol, Gary S.; Murigi, Francis N.; Mash, Eugene A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 6 |
Pages of publication | o302 - o304 |
a | 6.0741 ± 0.0007 Å |
b | 13.8336 ± 0.0016 Å |
c | 26.076 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2191.1 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.043 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for all reflections | 0.0733 |
Weighted residual factors for significantly intense reflections | 0.0661 |
Weighted residual factors for all reflections included in the refinement | 0.0733 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9978 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017662.html
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Users of the data should acknowledge the original authors of the
structural data.