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Information card for entry 4027387
Preview
Coordinates | 4027387.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C32 H24 O2 |
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Calculated formula | C32 H24 O2 |
SMILES | Cc1c(c(c(c2ccccc2)o1)C(=O)c1ccccc1)/C=C(c1ccccc1)\c1ccccc1 |
Title of publication | Brønsted Acid-Catalyzed Cycloisomerization of But-2-yne-1,4-diols with or without 1,3-Dicarbonyl Compounds to Tri- and Tetrasubstituted Furans |
Authors of publication | Srinivasa Reddy Mothe; Sherman Jun Liang Lauw; Prasath Kothandaraman; Philip Wai Hong Chan |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 6937 - 6947 |
a | 11.8795 ± 0.0011 Å |
b | 15.5465 ± 0.0014 Å |
c | 13.6599 ± 0.0011 Å |
α | 90° |
β | 111.548 ± 0.002° |
γ | 90° |
Cell volume | 2346.5 ± 0.4 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1169 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1275 |
Weighted residual factors for all reflections included in the refinement | 0.1802 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027387.cif |
178452 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027387.cif |
81469 | 2013-04-15 | cif/ Adding structures of 4027387 via cif-deposit CGI script. |
4027387.cif |
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Users of the data should acknowledge the original authors of the
structural data.