Crystal structure of (R,R,R~S~;S,S,S~S~)-4-bromobenzyl-sulfinylacetic acid N,N-bis-1-(phenylethyl)amide, C~24~H~24~BrNO~2~S
Jablonska-Pikus, T.; Kosior, J.; Kurys, K.; Koziol, A. E.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 175–176; doi:

data_8101739
_publ_section_title
;
Crystal structure of (R,R,R~S~;S,S,S~S~)-4-bromobenzyl-sulfinylacetic 
acid N,N-bis-1-(phenylethyl)amide, C~24~H~24~BrNO~2~S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              175
_journal_page_last               176
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C24 H24 Br N O2 S'
_chemical_formula_weight         470.41
_chemical_melting_point          404.6(5)
_chemical_name_systematic
;
 (R,R,R~S~;S,S,S~S~) 4-bromobenzylsulfinylacetic acid
 N,N-bis-1-(phenylethyl)amide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   12.388(2)
_cell_length_b                   19.225(3)
_cell_length_c                   18.534(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     4414.0(12)
_computing_cell_refinement       'Kuma KM-4 software (Kuma Diffraction, 1998)'
_computing_data_collection       'Kuma KM-4 software (Kuma Diffraction, 1998)'
_computing_data_reduction        'Kuma KM-4 software (Kuma Diffraction, 1998)'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Kuma KM4 four-circle diffractometer'
_diffrn_measurement_method       'omega/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4457
_diffrn_reflns_theta_full        65.59
_diffrn_reflns_theta_max         65.59
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in KI solution'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00255(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    'riding C-H'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1642
_reflns_number_observed          3134
_reflns_number_total             3668
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1479.cff
_cod_data_source_block           sulfo
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '131-132 C' was changed to '404.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8101739