(1<i>R</i>,2<i>S</i>)-2-[<i>N</i>-Methyl-<i>N</i>-(4-toluenesulfonyl)amino]-1-phenylpropan-1-ol
Chinnakali, Kandasamy; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Sriraghavan, Kamaraj; Ramakrishnan, Vayalakkavoor T.; Acta Crystallographica Section C 56 (2000) 227–228; doi:10.1107/S0108270198017429

data_2010626
_publ_section_title
(1<i>R</i>,2<i>S</i>)-2-[<i>N</i>-Methyl-<i>N</i>-(4-toluenesulfonyl)amino]-1-phenylpropan-1-ol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              227
_journal_page_last               228
_journal_paper_doi               10.1107/S0108270198017429
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C17 H21 N O3 S'
_chemical_formula_weight         319.41
_chemical_name_systematic
;
(1R,2S)-(2-N-methyl-N-4-toluenesulfonyl)amino-1-phenyl-1-propanol
;
_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                 98.1480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0272(2)
_cell_length_b                   18.6624(8)
_cell_length_c                   7.3642(3)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.79
_cell_volume                     819.98(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material
; SHELXTL (Sheldrick, 1997)
  PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_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  .027
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5485
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    .209
_exptl_absorpt_correction_T_max  .948
_exptl_absorpt_correction_T_min  .903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .26
_refine_diff_density_max         .40
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .13(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .104
_reflns_number_gt                3038
_reflns_number_total             3379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010626