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Information card for entry 2232032
Preview
Coordinates | 2232032.cif |
---|---|
Structure factors | 2232032.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole |
---|---|
Formula | C20 H18 N2 O3 |
Calculated formula | C20 H18 N2 O3 |
SMILES | c1cccc2c1c(c(C)[nH]2)C(CN(=O)=O)c1ccccc1OCC#C |
Title of publication | 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole |
Authors of publication | Narayanan, P.; Sethusankar, K.; Ramachandiran, K.; Perumal, P. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 10 |
Pages of publication | o2658 |
a | 23.3474 ± 0.0007 Å |
b | 23.3474 ± 0.0007 Å |
c | 12.8536 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7006.5 ± 0.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
Space group number | 88 |
Hermann-Mauguin space group symbol | I 41/a :2 |
Hall space group symbol | -I 4ad |
Residual factor for all reflections | 0.0809 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1219 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181242 (current) | 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 2/23/20. |
2232032.cif 2232032.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. |
2232032.cif 2232032.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232032.cif 2232032.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. | 2232032.cif 2232032.hkl |
29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232032.cif 2232032.hkl |
29321 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232032 via cif-deposit CGI script. |
2232032.cif |
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Users of the data should acknowledge the original authors of the
structural data.