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Information card for entry 1502180
Preview
Coordinates | 1502180.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C18 H12 O4 |
---|---|
Calculated formula | C18 H12 O4 |
SMILES | o1c(=O)c(c(O)cc1c1ccccc1)C(=O)c1ccccc1 |
Title of publication | Syntheses of α-pyrones using gold-catalyzed coupling reactions. |
Authors of publication | Luo, Tuoping; Dai, Mingji; Zheng, Shao-Liang; Schreiber, Stuart L. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 11 |
Pages of publication | 2834 - 2836 |
a | 3.9157 ± 0.0002 Å |
b | 11.6386 ± 0.0005 Å |
c | 29.2309 ± 0.0011 Å |
α | 90° |
β | 91.618 ± 0.002° |
γ | 90° |
Cell volume | 1331.62 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.078 |
Residual factor for significantly intense reflections | 0.0719 |
Weighted residual factors for significantly intense reflections | 0.2025 |
Weighted residual factors for all reflections included in the refinement | 0.2069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502180.cif |
176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502180.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502180.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502180.cif |
35490 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502180 via cif-deposit CGI script. |
1502180.cif |
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Users of the data should acknowledge the original authors of the
structural data.