The crystal structure of 3-(2-bromophenyl)-1,5-di-p-tolylpentane-1,5-dione, C25H23BrO2
Liu, Wanxing; Dai, Yifan; Shen, Guodong; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 829–831; doi:10.1515/ncrs-2022-0250

data_8107228
_publ_section_title
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 The crystal structure of
 3-(2-bromophenyl)-1,5-di-p-tolylpentane-1,5-dione, C25H23BrO2
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              829
_journal_page_last               831
_journal_paper_doi               10.1515/ncrs-2022-0250
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C25 H23 Br O2'
_chemical_formula_weight         435.34
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.330(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6229(7)
_cell_length_b                   21.7953(16)
_cell_length_c                   10.9104(6)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.4810
_cell_measurement_theta_min      4.0370
_cell_volume                     2159.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a [1]'
_computing_data_collection       'CrysAlisPro 1.171.41.121a [1]'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a [1]'
_computing_molecular_graphics    'XP in SHELXTL [3]'
_computing_structure_refinement  'SHELXL-2018/3 [2]'
_computing_structure_solution    'SHELXL-2018/3 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7926
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         4.057
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.4622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2419
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0250_suppl.cif
_cod_data_source_block           exp_12646_auto
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107228
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              89868
_shelx_hkl_checksum              46489
_publcif_funding_html
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