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Information card for entry 1564660
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Coordinates | 1564660.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H29 Cl N4 O |
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Calculated formula | C31 H29 Cl N4 O |
SMILES | Clc1cc(CC(c2nnn(n2)C(C)(C)c2ccccc2)C(O)(c2ccccc2)c2ccccc2)ccc1 |
Title of publication | Flash Chemistry Enables High Productivity Metalation-Substitution of 5-Alkyltetrazoles |
Authors of publication | Wong, Jeff Yuk Fung; Thomson, Christopher; Vilela, Filipe; Barker, Graeme |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 17.7597 ± 0.0007 Å |
b | 14.3832 ± 0.0005 Å |
c | 10.4096 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2659.04 ± 0.17 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0749 |
Residual factor for significantly intense reflections | 0.0735 |
Weighted residual factors for significantly intense reflections | 0.1876 |
Weighted residual factors for all reflections included in the refinement | 0.1885 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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269157 (current) | 2021-09-16 | cif/ Adding structures of 1564660 via cif-deposit CGI script. |
1564660.cif |
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