Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235969
Preview
| Coordinates | 2235969.cif |
|---|---|
| Structure factors | 2235969.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-{[(1<i>S</i>,2<i>R</i>)-2-Hydroxyindan-1-yl]amino}pent-3-en-2-one |
|---|---|
| Formula | C14 H17 N O2 |
| Calculated formula | C14 H17 N O2 |
| SMILES | N(/C(C)=C\C(=O)C)[C@H]1c2ccccc2C[C@H]1O |
| Title of publication | 4-{[(1<i>S</i>,2<i>R</i>)-2-Hydroxyindan-1-yl]amino}pent-3-en-2-one |
| Authors of publication | Park, Ka Hyun; Go, Min Jeong; Lee, Hwi Hyun; Kim, Sungae; Lee, Junseong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2455 |
| a | 8.3472 ± 0.0005 Å |
| b | 11.2211 ± 0.0007 Å |
| c | 13.4104 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1256.08 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235969.cif 2235969.hkl |
| 181281 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235969.cif 2235969.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235969.cif 2235969.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235969.cif 2235969.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235969.cif 2235969.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235969.cif 2235969.hkl |
| 66055 | 2012-09-06 | cif/ Adding structures of 2235969 via cif-deposit CGI script. |
2235969.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.