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Information card for entry 7232875
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Coordinates | 7232875.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | compound 2b |
---|---|
Formula | C17 H20 Cl N O3 |
Calculated formula | C17 H20 Cl N O3 |
Title of publication | Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study |
Authors of publication | Mancinelli, Michele; Franzini, Roberta; Renzetti, Andrea; Marotta, Emanuela; Villani, Claudio; Mazzanti, Andrea |
Journal of publication | RSC Advances |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 32 |
Pages of publication | 18165 |
a | 9.902 ± 0.0012 Å |
b | 19.022 ± 0.002 Å |
c | 9.2904 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1749.9 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0507 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1099 |
Weighted residual factors for all reflections included in the refinement | 0.1145 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7232875.html
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Users of the data should acknowledge the original authors of the
structural data.