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Information card for entry 1542824
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Coordinates | 1542824.cif |
---|---|
Original IUCr paper | HTML |
Formula | C11 H16 N2 O3 S |
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Calculated formula | C11 H16 N2 O3 S |
SMILES | S(=O)(=O)(c1ccccc1)N.O=C1NCCCC1 |
Title of publication | Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals |
Authors of publication | Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini |
Journal of publication | IUCrJ |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 4 |
Pages of publication | 389 - 401 |
a | 7.1043 ± 0.0005 Å |
b | 12.7937 ± 0.001 Å |
c | 14.0302 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1275.2 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0543 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
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/1542824.html
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Users of the data should acknowledge the original authors of the
structural data.