Molecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 1087–1092; doi:10.1107/S205698901800974X

data_2242562
_publ_section_title
;
 Molecular structure, DFT studies and UV--Vis absorption of two new linear
 fused ring chalcones:
 (<i>E</i>)-1-(anthracen-9-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and
 (<i>E</i>)-1-(anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           JJ2199
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1087
_journal_page_last               1092
_journal_paper_doi               10.1107/S205698901800974X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C24 H18 O2'
_chemical_formula_moiety         'C24 H18 O2'
_chemical_formula_sum            'C24 H18 O2'
_chemical_formula_weight         338.38
_chemical_name_common
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-(2-methoxyphenyl)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                 119.916(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0554(8)
_cell_length_b                   17.4260(15)
_cell_length_c                   12.9217(9)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.59
_cell_volume                     1767.4(3)
_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, 2013)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.038
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0630P)^2^+0.2604P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                2916
_reflns_number_total             4249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2199sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1767.3(3)
_cod_database_code               2242562
_cod_database_fobs_code          2242562
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              96466
_shelx_res_checksum              73343
_shelxl_version_number           20.13