Absolute configuration of <i>N</i>-[(<i>R</i>)-3-methyl-2-butyl]-(<i>S</i>)-2-(6-methoxy-2-naphthyl)propionamide
Dupont, Léon; Khelili, Smail; Pirotte, Bernard; Tinant, Bernard; de Tullio, Pascal; Acta Crystallographica Section E 57 (2001) o650–o651; doi:10.1107/S1600536801010285

data_2200547
_publ_section_title
;Absolute configuration of
 <i>N</i>-[(<i>R</i>)-3-methyl-2-butyl]-(<i>S</i>)-2-(6-methoxy-2-naphthyl)propionamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o650
_journal_page_last               o651
_journal_paper_doi               10.1107/S1600536801010285
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H25 N O2'
_chemical_formula_moiety         'C19 H25 N O2'
_chemical_formula_sum            'C19 H25 N O2'
_chemical_formula_weight         299.40
_chemical_name_systematic
;
N-[(R)-3-methyl-2-butyl]-(S)-2-(6-methoxy-2-naphthyl)propionamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.879(2)
_cell_length_b                   29.563(9)
_cell_length_c                   8.511(3)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     1709.0(9)
_computing_cell_refinement       'marHKL (Klein & Bartels, 2000)'
_computing_data_reduction        'marHKL (Klein & Bartels, 2000)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'MAR345 image-plate'
_diffrn_measurement_method       '222 images, 150mm, \D\F 2\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    .0541
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19313
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    .075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         .233
_refine_diff_density_min         -.204
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.3(12)
_refine_ls_extinction_coef       .171(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .0571
_refine_ls_R_factor_gt           .0531
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1033P)^2^+0.0697P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1495
_reflns_number_gt                4896
_reflns_number_total             5448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200547
_cod_database_fobs_code          2200547