Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506070
Preview
Coordinates | 1506070.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C19 H14 O3 |
---|---|
Calculated formula | C19 H14 O3 |
SMILES | O=C1C=C(OC1(OC)C#Cc1ccccc1)c1ccccc1 |
Title of publication | Gold-catalyzed highly efficient access to 3(2H)-furanones from 2-oxo-3-butynoates and related compounds. |
Authors of publication | Liu, Yuanhong; Liu, Meina; Guo, Shenghai; Tu, Huamin; Zhou, Yebing; Gao, Hongjun |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 16 |
Pages of publication | 3445 - 3448 |
a | 5.7583 ± 0.001 Å |
b | 8.5763 ± 0.0015 Å |
c | 30.482 ± 0.006 Å |
α | 90° |
β | 90.316 ± 0.004° |
γ | 90° |
Cell volume | 1505.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1379 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.0583 |
Weighted residual factors for all reflections included in the refinement | 0.0734 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.76 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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. |
1506070.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. |
1506070.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506070.cif |
47973 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506070 via cif-deposit CGI script. |
1506070.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.