<i>N</i>-(5-Bromo-2-chlorobenzyl)-<i>N</i>-cyclopropylnaphthalene-2-sulfonamide
Babu, C. Suneel Manohar; Kavitha, Helen P.; Arulmozhi, R.; Vennila, Jasmine P.; Manivannan, V.; Acta Crystallographica Section E 65 (2009) o1098–; doi:10.1107/S1600536809014457

data_2221676
_publ_section_title
<i>N</i>-(5-Bromo-2-chlorobenzyl)-<i>N</i>-cyclopropylnaphthalene-2-sulfonamide
_journal_coeditor_code           GK2206
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1098
_journal_paper_doi               10.1107/S1600536809014457
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H17 Br Cl N O2 S'
_chemical_formula_moiety         'C20 H17 Br Cl N O2 S'
_chemical_formula_sum            'C20 H17 Br Cl N O2 S'
_chemical_formula_weight         450.77
_chemical_name_systematic
<i>N</i>-(5-Bromo-2-chlorobenzyl)-<i>N</i>-cyclopropylnaphthalene-2-sulfonamide
_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                 95.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1759(5)
_cell_length_b                   7.5881(3)
_cell_length_c                   20.5752(8)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.5
_cell_volume                     1892.57(13)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker KappaAPEXII'
_diffrn_measurement_method       '\w and \f '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.7265
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+1.1018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3528
_reflns_number_total             5240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2206.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221676
_cod_database_fobs_code          2221676