Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 1427–1432; doi:10.1107/S2056989018012641

data_2242637
_publ_section_title
;
 Crystal structure, spectroscopic characterization and DFT study of two
 new linear fused-ring chalcones
;
_journal_coeditor_code           XU5939
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1427
_journal_page_last               1432
_journal_paper_doi               10.1107/S2056989018012641
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C23 H15 I O'
_chemical_formula_moiety         'C23 H15 I O'
_chemical_formula_sum            'C23 H15 I O'
_chemical_formula_weight         434.25
_chemical_name_systematic
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-(4-iodophenyl)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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.3608(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8004(12)
_cell_length_b                   11.3095(9)
_cell_length_c                   11.5139(9)
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.33
_cell_volume                     1794.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20023
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.136
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.195
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0437P)^2^+1.0689P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3933
_reflns_number_total             5265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5939sup1.cif
_cod_data_source_block           II
_cod_database_code               2242637
_cod_database_fobs_code          2242637
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.721
_shelx_hkl_checksum              62545
_shelx_res_checksum              2682
_shelxl_version_number           20.13