Crystal structures of three 1-[4-(4-bromobutoxy)phenyl] chalcone derivatives: (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-phenylprop-2-en-1-one, (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan; Acta Crystallographica Section E 73 (2017) 1232–1236; doi:10.1107/S2056989017010052

data_2242120
_publ_section_title
;
 Crystal structures of three 1-[4-(4-bromobutoxy)phenyl] chalcone
 derivatives:
 (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-phenylprop-2-en-1-one,
 (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
 and
 (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           RZ5217
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1232
_journal_page_last               1236
_journal_paper_doi               10.1107/S2056989017010052
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H23 Br1 O4'
_chemical_formula_moiety         'C21 H23 Br1 O4'
_chemical_formula_sum            'C21 H23 Br O4'
_chemical_formula_weight         419.30
_chemical_name_systematic
;
(<i>E</i>)-1-[4-(4-Bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 91.427(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4765(4)
_cell_length_b                   26.0984(12)
_cell_length_c                   7.8666(4)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.29
_cell_volume                     1944.98(16)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012) and PLATON (Spek,
2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'Bruker axs kappa axes2 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            28826
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.150
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0612P)^2^+0.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2416
_reflns_number_total             3434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5217sup1.cif
_cod_data_source_block           III
_cod_database_code               2242120
_cod_database_fobs_code          2242120
_shelx_hkl_checksum              29243
_shelx_res_checksum              44714