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Information card for entry 1502671
Preview
| Coordinates | 1502671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H21 N3 O4 |
|---|---|
| Calculated formula | C22 H21 N3 O4 |
| SMILES | Cc1ccc(cc1)N1C(=O)N2CC=C3C(c4ccc(cc4OC3(C)C)O)N2C1=O |
| Title of publication | Discovery of novel benzopyranyl tetracycles that act as inhibitors of osteoclastogenesis induced by receptor activator of NF-κB ligand. |
| Authors of publication | Zhu, Mingyan; Kim, Myung Hee; Lee, Sanghee; Bae, Su Jung; Kim, Seong Hwan; Park, Seung Bum |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 24 |
| Pages of publication | 8760 - 8764 |
| a | 17.16 ± 0.003 Å |
| b | 8.241 ± 0.0016 Å |
| c | 28.64 ± 0.006 Å |
| α | 90° |
| β | 105.34 ± 0.03° |
| γ | 90° |
| Cell volume | 3905.8 ± 1.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
1502671.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. |
1502671.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502671.cif |
| 36625 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502671 via cif-deposit CGI script. |
1502671.cif |
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Users of the data should acknowledge the original authors of the
structural data.