Enantiopure δ-Hydroxy-β-enamino Ketones
Camalli, Mercedes; Pifferi, Augusto; Palmieri, Gianni; Acta Crystallographica Section C 54 (1998) 1306–1309; doi:10.1107/S0108270196011985

data_2007645
_publ_section_title
;
 Enantiopure \d-Hydroxy-\b-enamino Ketones
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1306
_journal_page_last               1309
_journal_paper_doi               10.1107/S0108270196011985
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C24 H31 N O2 ,H2 O'
_chemical_formula_moiety         'C24 H31 N O2 ,H2 O'
_chemical_formula_sum            'C24 H33 N O3'
_chemical_formula_weight         383.52
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   27.132(5)
_cell_length_b                   27.132(5)
_cell_length_c                   8.290(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      20
_cell_volume                     5285(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'CAOS (Camalli & Spagna, 1994)'
_computing_structure_refinement  'SIR97 (Altomare et al., 1998)'
_computing_structure_solution    'SIR97(Altomare et al., 1998)'
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2114
_diffrn_reflns_theta_max         62
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.997
_refine_ls_hydrogen_treatment    'H atoms rigid to parent atom'
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1843
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[20.7883+0.0125F + 0.0026F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_obs         .074
_reflns_number_observed          1699
_reflns_number_total             1843
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            na1240.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[20.7883+0.0125F +
0.0026F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[20.7883+0.0125F + 0.0026F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2007645