Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529871
Preview
Coordinates | 1529871.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H57 N6 O9 P3 |
---|---|
Calculated formula | C63 H57 N6 O9 P3 |
SMILES | P(=O)(Nc1cc2C(=O)N(c3cc(NP(=O)(c4ccccc4)c4ccccc4)cc(C(=O)N(c4cc(NP(=O)(c5ccccc5)c5ccccc5)cc(C(=O)N(c(c1)c2)CC)c4)CC)c3)CC)(c1ccccc1)c1ccccc1.O.O.O |
Title of publication | Control of a Chiral Property of a Calix[3]aramide: The Racemization Suppressed by Intramolecular Cyclic Hydrogen Bonds and DMSO-H2O System-Induced Spontaneous Resolution. |
Authors of publication | Katagiri, Kosuke; Komagawa, Shinsuke; Uchiyama, Masanobu; Yamaguchi, Kentaro; Azumaya, Isao |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 15 |
Pages of publication | 3650 - 3653 |
a | 13.914 ± 0.003 Å |
b | 13.914 ± 0.003 Å |
c | 28.339 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 4751.4 ± 1.9 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 144 |
Hermann-Mauguin space group symbol | P 31 |
Hall space group symbol | P 31 |
Residual factor for all reflections | 0.1493 |
Residual factor for significantly intense reflections | 0.1137 |
Weighted residual factors for significantly intense reflections | 0.2886 |
Weighted residual factors for all reflections included in the refinement | 0.3204 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529871.cif |
154523 | 2015-09-05 | cif/ Adding structures of 1529867, 1529868, 1529869, 1529870, 1529871, 1529872 via cif-deposit CGI script. |
1529871.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.