Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240870
Preview
| Coordinates | 2240870.cif |
|---|---|
| Structure factors | 2240870.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-(prop-2-yn-1-yl)-1,4-dihydrospiro[benzo[<i>d</i>][1,3]oxazine-2,3'-indolin]-2'-one |
|---|---|
| Formula | C18 H14 N2 O2 |
| Calculated formula | C18 H14 N2 O2 |
| SMILES | O1C2(Nc3c(C1)cccc3)c1c(N(C2=O)CC#C)cccc1 |
| Title of publication | Crystal structure of 1'-(prop-2-yn-1-yl)-1,4-dihydrospiro[benzo[<i>d</i>][1,3]oxazine-2,3'-indolin]-2'-one |
| Authors of publication | AaminaNaaz, Y.; Kamalraja, J.; Vimala, G.; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o510 - o511 |
| a | 5.5571 ± 0.0003 Å |
| b | 8.5404 ± 0.0004 Å |
| c | 15.4542 ± 0.0009 Å |
| α | 85.884 ± 0.003° |
| β | 86.814 ± 0.003° |
| γ | 74.125 ± 0.003° |
| Cell volume | 703.17 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240870.cif 2240870.hkl |
| 139730 | 2015-06-28 | cif/ hkl/ Adding structures of 2240870 via cif-deposit CGI script. |
2240870.cif 2240870.hkl |
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.