<i>N</i>-(4-Bromophenylsulfonyl)-2,2,2-trimethylacetamide
Gowda, B. Thimme; Foro, Sabine; Nirmala, P. G.; Sowmya, B. P.; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) o1389–; doi:10.1107/S1600536808019375

data_2218922
_publ_section_title
;
 <i>N</i>-(4-Bromophenylsulfonyl)-2,2,2-trimethylacetamide
;
_journal_coeditor_code           BX2154
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1389
_journal_paper_doi               10.1107/S1600536808019375
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C11 H14 Br N O3 S'
_chemical_formula_sum            'C11 H14 Br N O3 S'
_chemical_formula_weight         320.20
_chemical_name_systematic
;
<i>N</i>-(4-Bromophenylsulfonyl)-2,2,2-trimethylacetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.190(10)
_cell_angle_beta                 78.66(2)
_cell_angle_gamma                88.10(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0660(10)
_cell_length_b                   10.8580(10)
_cell_length_c                   11.092(2)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.25
_cell_volume                     664.40(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction , 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Sapphire CCD detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w and \f scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6843
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.246
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
(Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1551
_reflns_number_total             2692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2154.cif
_cod_data_source_block           I
_cod_original_cell_volume        664.40(17)
_cod_database_code               2218922
_cod_database_fobs_code          2218922