Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504499
Preview
Coordinates | 1504499.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C18 H21 N O4 |
---|---|
Calculated formula | C18 H21 N O4 |
SMILES | O(C(=O)c1c(c2ccc(cc2)C)c(C(=O)OCC)c([nH]1)C)CC |
Title of publication | Synthesis of polysubstituted N-H pyrroles from vinyl azides and 1,3-dicarbonyl compounds. |
Authors of publication | Chiba, Shunsuke; Wang, Yi-Feng; Lapointe, Guillaume; Narasaka, Koichi |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 2 |
Pages of publication | 313 - 316 |
a | 8.446 ± 0.005 Å |
b | 9.144 ± 0.005 Å |
c | 11.754 ± 0.007 Å |
α | 69.99 ± 0.02° |
β | 85.26 ± 0.02° |
γ | 75.04 ± 0.02° |
Cell volume | 824 ± 0.8 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0511 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.0987 |
Weighted residual factors for all reflections included in the refinement | 0.1064 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
Diffraction radiation wavelength | 0.7107 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. |
1504499.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. |
1504499.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504499.cif |
42116 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504499 via cif-deposit CGI script. |
1504499.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.