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Information card for entry 4025438
Preview
Coordinates | 4025438.cif |
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Original paper (by DOI) | HTML |
Formula | C38 H54 N2 O6 |
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Calculated formula | C38 H34 N2 O6 |
SMILES | c12cc(cc(C#CC3(OC)C=CC(C=C3)(C#Cc3cc(cc(C#CC4(OC)C=CC(OC)(C=C4)C#C2)n3)OCC)OC)n1)OCC |
Title of publication | Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization |
Authors of publication | Koji Miki; Michiyasu Fujita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 3537 - 3540 |
a | 9.59 ± 0.009 Å |
b | 10.948 ± 0.009 Å |
c | 15.807 ± 0.014 Å |
α | 90° |
β | 103.023 ± 0.013° |
γ | 90° |
Cell volume | 1617 ± 2 Å3 |
Cell temperature | 143.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for all reflections included in the refinement | 0.06 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4025438.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025438.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025438.cif |
11228 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025438 via cif-deposit CGI script. |
4025438.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.