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Information card for entry 2007456
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Coordinates | 2007456.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (3R,4S)-N-Benzyl-4,5-dihydroxy-3-(hydroxyamino)-4,5-O-isopropylidene-1-pentyne |
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Formula | C15 H19 N O3 |
Calculated formula | C15 H19 N O3 |
SMILES | ON([C@H](C#C)[C@@H]1OC(OC1)(C)C)Cc1ccccc1 |
Title of publication | Structures of Chiral Hydroxylamines. VI. (3<i>R</i>,4<i>S</i>)-<i>N</i>-Benzyl-4,5-dihydroxy-3-(hydroxyamino)-4,5-<i>O</i>-isopropylidene-1-pentyne |
Authors of publication | Merino, Pedro; Merchan, Francisco L.; Tejero, Tomas; Franco, Santiago |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1998 |
Journal volume | 54 |
Journal issue | 7 |
Pages of publication | 1003 - 1004 |
a | 13.24 ± 0.005 Å |
b | 13.24 ± 0.005 Å |
c | 7.157 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90 ± 0.005° |
γ | 120 ± 0.005° |
Cell volume | 1086.5 ± 1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 145 |
Hermann-Mauguin space group symbol | P 32 |
Hall space group symbol | P 32 |
Residual factor for all reflections | 0.05 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for all reflections | 0.108 |
Weighted residual factors for all reflections included in the refinement | 0.102 |
Goodness-of-fit parameter for all reflections | 1.062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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