Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-3-(3-chloro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.
Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Chidan Kumar, C. S.; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 935–938; doi:10.1107/S205698901800837X

data_2311575
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>)-3-(3-chloro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.
;
_journal_coeditor_code           XU5927
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              935
_journal_page_last               938
_journal_paper_doi               10.1107/S205698901800837X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H15 Cl O3'
_chemical_formula_moiety         'C17 H15 Cl O3'
_chemical_formula_sum            'C17 H15 Cl O3'
_chemical_formula_weight         302.74
_chemical_name_systematic
;
(2<i>E</i>)-3-(3-Chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.4840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0491(4)
_cell_length_b                   8.3257(4)
_cell_length_c                   20.2857(9)
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.65
_cell_volume                     1507.44(12)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39332
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0758P)^2^+0.3034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                3732
_reflns_number_total             5506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5927sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311575
_shelx_hkl_checksum              96381
_shelx_res_checksum              44074