Two <i>N</i>-Aryl-Substituted Silyl Carbamates
Böcskei, Z.; Rohonczy, J.; Szalay, R.; Knausz, D.; Acta Crystallographica Section C 52 (1996) 2063–2066; doi:10.1107/S0108270196006439

data_2005265
_publ_section_title
;
 Two <i>N</i>-Aryl-Substituted Silyl Carbamates
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2063
_journal_page_last               2066
_journal_paper_doi               10.1107/S0108270196006439
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H14 Br1 N1 O2 Si1'
_chemical_formula_sum            'C10 H14 Br N O2 Si'
_chemical_formula_weight         288.22
_chemical_melting_point          .367E-305
_chemical_name_systematic
;
trimethylsilyl N-p-bromo phenyl carbamate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.303(2)
_cell_length_b                   23.585(3)
_cell_length_c                   5.335(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.76
_cell_measurement_theta_min      28.10
_cell_volume                     1296.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w scans with profile analysis'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1533
_diffrn_reflns_theta_max         75.10
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.079
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.559
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.56(7)'
_refine_ls_abs_structure_Flack   0.56(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0429P)^2^ + 1.9005P]
where P = (F~o~^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1257
_refine_ls_wR_factor_obs         0.0985
_reflns_number_observed          1072
_reflns_number_total             1533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1195.cif
_cod_data_source_block           1
_cod_original_cell_volume        1296.3(9)
_cod_database_code               2005265