<i>tert</i>-Butyl <i>N</i>-(2-bromocyclohex-2-enyl)-<i>N</i>-(2-furylmethyl)carbamate
Koşar, Başak; Demircan, Aydın; Karaarslan, Muhsin; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o765–o767; doi:10.1107/S1600536806002224

data_2207960
_publ_section_title
;
 <i>tert</i>-Butyl
 <i>N</i>-(2-bromocyclohex-2-enyl)-<i>N</i>-(2-furylmethyl)carbamate
;
_journal_coeditor_code           AT6071
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o765
_journal_page_last               o767
_journal_paper_doi               10.1107/S1600536806002224
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H22 Br N O3'
_chemical_formula_moiety         'C16 H22 Br N O3'
_chemical_formula_sum            'C16 H22 Br N O3'
_chemical_formula_weight         356.26
_chemical_name_systematic
;
tert-Butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2089(4)
_cell_length_b                   14.6385(13)
_cell_length_c                   18.5957(12)
_cell_measurement_reflns_used    32388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      1.77
_cell_volume                     1690.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16581
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.5665
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   (Reference)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like stick'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.789
_refine_ls_abs_structure_details 'Flack (1983), with 1389 Freidel pairs'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0706
_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^+6.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                2788
_reflns_number_total             3327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6071.cif
_cod_data_source_block           8
_cod_database_code               2207960
_cod_database_fobs_code          2207960