Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227585
Preview
Coordinates | 2227585.cif |
---|---|
Structure factors | 2227585.hkl |
Original IUCr paper | HTML |
Chemical name | 3'-Benzoyl-1'-methyl-4'-phenylspiro[acenaphthylene-1(2<i>H</i>),2'- pyrrolidin]-2-one |
---|---|
Formula | C29 H23 N O2 |
Calculated formula | C29 H23 N O2 |
SMILES | C1(=O)c2cccc3cccc(c23)[C@@]21[C@H]([C@@H](CN2C)c1ccccc1)C(=O)c1ccccc1.C1(=O)c2cccc3cccc(c23)[C@]21[C@@H]([C@H](CN2C)c1ccccc1)C(=O)c1ccccc1 |
Title of publication | 3'-Benzoyl-1'-methyl-4'-phenylspiro[acenaphthylene-1(2<i>H</i>),2'-pyrrolidin]-2-one |
Authors of publication | Augustine, T.; Vithiya, Scholastica Mary; Ignacimuthu, S.; Ramkumar, V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 11 |
Pages of publication | o3002 |
a | 8.6462 ± 0.0004 Å |
b | 15.8352 ± 0.0008 Å |
c | 16.7174 ± 0.0008 Å |
α | 90° |
β | 99.827 ± 0.002° |
γ | 90° |
Cell volume | 2255.27 ± 0.19 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
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 | 0.117 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.1141 |
Weighted residual factors for all reflections included in the refinement | 0.1418 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181196 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227585.cif 2227585.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227585.cif 2227585.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227585.cif 2227585.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. | 2227585.cif 2227585.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227585.cif 2227585.hkl |
5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227585.cif 2227585.hkl |
4622 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227585 via cif-deposit CGI script. |
2227585.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.