3-Bromo-5-methoxy-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
Wei, Xin-Ping; Fu, Jian-Hua; Tan, Yue-He; Wang, Zhao-Yang; Acta Crystallographica Section E 67 (2011) o862–; doi:10.1107/S1600536811008804

data_2229626
_publ_section_title
;
 3-Bromo-5-methoxy-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
;
_journal_coeditor_code           EZ2228
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o862
_journal_paper_doi               10.1107/S1600536811008804
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H16 Br N O3'
_chemical_formula_moiety         'C11 H16 Br N O3'
_chemical_formula_sum            'C11 H16 Br N O3'
_chemical_formula_weight         290.15
_chemical_name_systematic
;
3-Bromo-5-methoxy-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.312(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.681(3)
_cell_length_b                   10.481(2)
_cell_length_c                   19.947(4)
_cell_measurement_reflns_used    1634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.35
_cell_volume                     2579.9(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.401
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1918
_reflns_number_total             4532
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229626
_cod_database_fobs_code          2229626