(+)-(2<i>R</i>,3<i>S</i>)-3-Bromo-2-chloro-<i>N</i>,<i>N</i>-diisopropyl-3-phenylpropanamide and (+)-(2<i>R</i>,3<i>S</i>)-3-bromo-2-chloro-<i>N</i>-(4-nitrophenyl)-3-phenylpropanamide
Chan, Bun; Wong Leh See, Elicia; Simpson, Jim; Tan, Eng Wui; Acta Crystallographica Section C 56 (2000) e354–e355; doi:10.1107/S0108270100009161

data_2011262
_publ_section_title
;(+)-(2<i>R</i>,3<i>S</i>)-3-Bromo-2-chloro-<i>N</i>,<i>N</i>-diisopropyl-3-phenylpropanamide
 and
 (+)-(2<i>R</i>,3<i>S</i>)-3-bromo-2-chloro-<i>N</i>-(4-nitrophenyl)-3-phenylpropanamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e354
_journal_page_last               e355
_journal_paper_doi               10.1107/S0108270100009161
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H21 Br Cl N O'
_chemical_formula_sum            'C15 H21 Br Cl N O'
_chemical_formula_weight         346.69
_chemical_name_systematic
;
(+)-(2R,3S)-3-Bromo-2-chloro-N,N-diisopropyl-3-phenylpropanamide
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8863(19)
_cell_length_b                   8.8863(19)
_cell_length_c                   21.299(6)
_cell_measurement_reflns_used    21617
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.29
_cell_volume                     1681.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .102
_diffrn_reflns_av_sigmaI/netI    .0678
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21617
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  .771
_exptl_absorpt_correction_T_min  .332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .10
_refine_diff_density_max         .636
_refine_diff_density_min         -.710
_refine_ls_abs_structure_details 'Flack (1983), 1168 Friedel pairs'
_refine_ls_abs_structure_Flack   .052(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .992
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .053
_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^)+(0.0849P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                2304
_reflns_number_total             2921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0345.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2011262
_cod_database_fobs_code          2011262