Crystal structure and Hirshfeld analysis of 3'-bromo-4-methylchalcone and 3'-cyano-4-methylchalcone
Battaglia, Zachary O.; Kersten, Jordan T.; Nicol, Elise M.; Whitworth, Paloma; Wheeler, Kraig A.; Hall, Charlie L.; Potticary, Jason; Hamilton, Victoria; Hall, Simon R.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Cremeens, Matthew E.; Acta Crystallographica Section E 76 (2020) 1496–1502; doi:10.1107/S2056989020011135

data_2243553
_publ_section_title
;
 Crystal structure and Hirshfeld analysis of 3'-bromo-4-methylchalcone and
 3'-cyano-4-methylchalcone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1496
_journal_page_last               1502
_journal_paper_doi               10.1107/S2056989020011135
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H13 Br O'
_chemical_formula_moiety         'C16 H13 Br O'
_chemical_formula_sum            'C16 H13 Br O'
_chemical_formula_weight         301.17
_chemical_name_common
;
3'-Bromo-4-methylchalcone
;
_chemical_name_systematic
;
1-(2-Bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.532(3)
_cell_angle_beta                 82.199(3)
_cell_angle_gamma                87.457(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9282(6)
_cell_length_b                   7.3614(8)
_cell_length_c                   14.6747(16)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.65
_cell_measurement_theta_min      6.02
_cell_volume                     633.73(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
XSEED (Barbour, 2001)
;
_computing_publication_material
;
XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon II CPAD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8397
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.181
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0313P)^2^+0.5783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2440
_reflns_number_total             2461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2030sup1.cif
_cod_data_source_block           II
_cod_database_code               2243553
_cod_database_fobs_code          2243553
_shelx_hkl_checksum              44262
_shelx_res_checksum              56482