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Information card for entry 7106164
Preview
| Coordinates | 7106164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H37 Cl N2 O4 |
|---|---|
| Calculated formula | C46 H37 Cl N2 O4 |
| SMILES | ClC1=C2N(C[C@H]3N([C@@H]23)C(c2ccccc2)c2ccccc2)C(Oc2c(OC)c(c(OC(=O)c3ccccc3)cc12)C)(c1ccccc1)c1ccccc1.ClC1=C2N(C[C@@H]3N([C@H]23)C(c2ccccc2)c2ccccc2)C(Oc2c(OC)c(c(OC(=O)c3ccccc3)cc12)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Stereoselective synthesis of complex polycyclic aziridines: use of the Bronsted acid-catalyzed aza-Darzens reaction to prepare an orthogonally protected mitomycin C intermediate with maximal convergency |
| Authors of publication | Priya A. Mathew; Amie L. Williams; John C. Huffman; Jeffrey Johnston |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 3975 |
| a | 12.104 ± 0.003 Å |
| b | 18.72 ± 0.004 Å |
| c | 16.171 ± 0.004 Å |
| α | 90° |
| β | 92.131 ± 0.006° |
| γ | 90° |
| Cell volume | 3661.6 ± 1.5 Å3 |
| Cell temperature | 121 ± 2 K |
| Ambient diffraction temperature | 121 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2098 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.617 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7106164.cif |
| 180165 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/61. |
7106164.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106164.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106164.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7106164.cif |
| 16319 | 2011-03-24 | ../uploads/cif-deposit/cod/cif Adding structures of 7106164 via cif-deposit CGI script. |
7106164.cif |
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Users of the data should acknowledge the original authors of the
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