(+)-(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_2011263
_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 H12 Br Cl N2 O3'
_chemical_formula_sum            'C15 H12 Br Cl N2 O3'
_chemical_formula_weight         383.63
_chemical_name_systematic
;
(+)-(2R,3S)-3-Bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.900(4)
_cell_length_b                   14.648(5)
_cell_length_c                   15.553(5)
_cell_measurement_reflns_used    40975
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      1.96
_cell_volume                     3166.7(17)
_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      170(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  .071
_diffrn_reflns_av_sigmaI/netI    .0530
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40975
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  .574
_exptl_absorpt_correction_T_min  .371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .362
_refine_diff_density_min         -.652
_refine_ls_abs_structure_details 'Flack (1983), 2852 Friedel pairs'
_refine_ls_abs_structure_Flack   .027(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .033
_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^)+(0.0309P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                5023
_reflns_number_total             6487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0345.cif
_cod_data_source_block           II
_cod_original_cell_volume        3166.8(17)
_cod_database_code               2011263
_cod_database_fobs_code          2011263