Crystal structure of 7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one, C22H23BrN2O3
Joubert, Jacques; Foka, Germaine B.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 437–439; doi:10.1515/ncrs-2019-0738

data_8105133
_publ_section_title
;
 Crystal structure of
 7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one,
 C22H23BrN2O3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_page_last               439
_journal_paper_doi               10.1515/ncrs-2019-0738
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C22 H23 Br N2 O3'
_chemical_formula_sum            'C22 H23 Br N2 O3'
_chemical_formula_weight         443.33
_chemical_name_systematic
;        
7-(2-{4-[(4-bromophenyl)methyl]piperazin-1-yl}ethoxy)-2H-chromen-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.801(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9023(9)
_cell_length_b                   14.554(2)
_cell_length_c                   22.801(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.27
_cell_volume                     1958.5(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)[1]'
_computing_data_collection       'APEX3 (Bruker, 2018)[1]'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)[1]'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003) [3,4]'
_computing_publication_material  'ORTEP-3 [5]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)[2]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)[2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II DUO CCD'
_diffrn_measurement_method       '\f and w\ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.660
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       Rod
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+2.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4045
_reflns_number_total             4874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0738_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105133
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.820