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Information card for entry 7220178
Preview
Coordinates | 7220178.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H23 Cl N4 O |
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Calculated formula | C26 H23 Cl N4 O |
SMILES | Clc1ccc([C@H]2c3c(nn(c3Oc3nc4c(c(N)c23)CCCC4)c2ccccc2)C)cc1 |
Title of publication | Organocatalyzed asymmetric tandem Michael-cyclization reaction of 4-benzylidene-3-methylpyrazol-5-ones and malononitrile: Stereocontrolled construction of pyrano[2,3-c]pyrazole scaffold |
Authors of publication | Wang, Huanxia; Wu, Lulu; Wang, Youming; ZHOU, Zhenghong |
Journal of publication | RSC Adv. |
Year of publication | 2015 |
a | 8.1418 ± 0.0016 Å |
b | 12.894 ± 0.003 Å |
c | 10.541 ± 0.002 Å |
α | 90° |
β | 105.75 ± 0.03° |
γ | 90° |
Cell volume | 1065.1 ± 0.4 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0414 |
Residual factor for significantly intense reflections | 0.0312 |
Weighted residual factors for significantly intense reflections | 0.0797 |
Weighted residual factors for all reflections included in the refinement | 0.0828 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7220178.html
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Users of the data should acknowledge the original authors of the
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