Crystal structure of 1-(4-bromophenyl)but-3-yn-1-one
Siddiqui, Shaziyaparveen K.; Ramana, C. V.; Gonnade, Rajesh G.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S205698902300508X

data_2022800
_publ_section_title
;
 Crystal structure of 1-(4-bromophenyl)but-3-yn-1-one
;
_journal_coeditor_code           DX2053
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902300508X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C10 H7 Br O'
_chemical_formula_moiety         'C10 H7 Br O'
_chemical_formula_sum            'C10 H7 Br O'
_chemical_formula_weight         223.07
_chemical_name_systematic
;
1-(4-Bromophenyl)but-3-yn-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.252(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.471(2)
_cell_length_b                   9.032(4)
_cell_length_c                   21.652(11)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.9185
_cell_measurement_theta_min      2.4415
_cell_volume                     873.7(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_method       'Phi and Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.165
_diffrn_reflns_theta_min         2.444
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.648
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.1069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                1397
_reflns_number_total             1965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2053sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022800
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.583
_shelx_hkl_checksum              33873
_shelx_res_checksum              41374
_cod_database_fobs_code 2022800