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Information card for entry 4507596
Preview
| Coordinates | 4507596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | olanzapine t-butanol hydrate |
|---|---|
| Formula | C21 H35 N4 O3.5 S |
| Calculated formula | C21 H35 N4 O3.5 S |
| SMILES | C(C)(C)(C)O.O.O.s1c(cc2c1Nc1c(N=C2N2CCN(C)CC2)cccc1)C.O |
| Title of publication | Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine |
| Authors of publication | Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 1602 |
| a | 14.2491 ± 0.0009 Å |
| b | 12.3838 ± 0.0008 Å |
| c | 27.1418 ± 0.0017 Å |
| α | 90° |
| β | 99.052 ± 0.002° |
| γ | 90° |
| Cell volume | 4729.7 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507596.cif |
| 179611 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75. |
4507596.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4507596.cif |
| 85585 | 2013-05-07 | cif/ Adding structures of 4507586, 4507587, 4507588, 4507589, 4507590, 4507591, 4507592, 4507593, 4507594, 4507595, 4507596, 4507597, 4507598, 4507599, 4507600, 4507601, 4507602, 4507603, 4507604, 4507605, 4507606, 4507607, 4507608, 4507609, 4507610, 4507611, 4507612, 4507613, 4507614, 4507615 via cif-deposit CGI script. |
4507596.cif |
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Users of the data should acknowledge the original authors of the
structural data.