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Information card for entry 4027866
Preview
Coordinates | 4027866.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H29 N O4 |
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Calculated formula | C33 H29 N O4 |
SMILES | c1(c(ccc2ccccc12)C(=O)O)c1c(ccc2ccccc12)C(=O)N[C@@H](C)c1ccccc1.CC(=O)C |
Title of publication | Switching of the Diastereomer Deposited during the Crystallization of N-[(S)-1-Phenylethyl]-2'-carbamoyl-1,1'-binaphthalene-2-carboxylic Acid: Investigation of the Mechanism of Dielectrically Controlled Resolution |
Authors of publication | Yuichi Kitamoto; Kazumi Suzuki; Naoya Morohashi; Kenichi Sakai; Tetsutaro Hattori |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 597 - 605 |
a | 11.325 ± 0.002 Å |
b | 13.892 ± 0.002 Å |
c | 17.405 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2738.3 ± 0.8 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0972 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.1071 |
Weighted residual factors for all reflections included in the refinement | 0.1234 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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