Polymorphism of (<i>Z</i>)-4-bromo-<i>N</i>-(pent-2-enyl)-<i>N</i>-(3-phenylprop-2-ynyl)benzenesulfonamide
Bats, Jan W.; Haufe, Patrick; Hashmi, A. Stephen K.; Acta Crystallographica Section C 61 (2005) o288–o290; doi:10.1107/S0108270105008176

data_2014923
_publ_section_title
;Polymorphism of
 (<i>Z</i>)-4-bromo-<i>N</i>-(pent-2-enyl)-<i>N</i>-(3-phenylprop-2-ynyl)benzenesulfonamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o288
_journal_page_last               o290
_journal_paper_doi               10.1107/S0108270105008176
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H20 Br N O2 S'
_chemical_formula_moiety         'C20 H20 Br N O2 S'
_chemical_formula_sum            'C20 H20 Br N O2 S'
_chemical_formula_weight         418.34
_chemical_name_systematic
;
(Z)-4-bromo-N-(pent-2-enyl)-N-(3-phenylprop-2-ynyl)benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.571(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3199(6)
_cell_length_b                   7.3333(9)
_cell_length_c                   40.438(7)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1870.5(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      157(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            21361
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         320
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                4562
_reflns_number_total             5721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1187.cif
_cod_data_source_block           Ia
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014923
_cod_database_fobs_code          2014923