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Information card for entry 1504580
Preview
| Coordinates | 1504580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 3,3'-Bipyrrole ester |
|---|---|
| Chemical name | 5,5'-Dimethyl-2,2'-diphenyl-1H,1'H-[3,3']-bipyrrolyl-4,4'-dicarboxylic acid diethyl ester |
| Formula | C28 H28 N2 O4 |
| Calculated formula | C28 H28 N2 O4 |
| SMILES | O=C(OCC)c1c(c2c([nH]c(c2C(=O)OCC)C)c2ccccc2)c([nH]c1C)c1ccccc1 |
| Title of publication | Lewis acid-catalyzed one-pot, three-component route to chiral 3,3'-bipyrroles |
| Authors of publication | Dey, Sumit; Pal, Churala; Nandi, Debkumar; Giri, Venkatachalam Sesha; Zaidlewicz, Marek; Krzeminski, Marek; Smentek, Lidia; Hess, Jr, B Andes; Gawronski, Jacek; Kwit, Marcin; Babu, N. Jagadeesh; Nangia, Ashwini; Jaisankar, Parasuraman |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 1373 - 1376 |
| a | 9.465 ± 0.008 Å |
| b | 12.243 ± 0.01 Å |
| c | 12.556 ± 0.01 Å |
| α | 116.306 ± 0.013° |
| β | 91.069 ± 0.015° |
| γ | 104.607 ± 0.014° |
| Cell volume | 1247.8 ± 1.8 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 | 0.1567 |
| Residual factor for significantly intense reflections | 0.0976 |
| Weighted residual factors for significantly intense reflections | 0.2176 |
| Weighted residual factors for all reflections included in the refinement | 0.248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 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. |
1504580.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. |
1504580.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1504580.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504580.cif |
| 42193 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504580 via cif-deposit CGI script. |
1504580.cif |
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