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_2242563
_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_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 H17 F O2'
_chemical_formula_moiety         'C24 H17 F O2'
_chemical_formula_sum            'C24 H17 F O2'
_chemical_formula_weight         356.37
_chemical_name_systematic
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-(3-fluoro-4-methoxyphenyl)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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.593(2)
_cell_angle_beta                 105.443(2)
_cell_angle_gamma                92.422(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6646(5)
_cell_length_b                   9.5752(5)
_cell_length_c                   11.5636(6)
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.17
_cell_volume                     904.76(9)
_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
;
SHELXL2014 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.348
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.987
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.202
_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     245
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.4075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                3307
_reflns_number_total             5394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2199sup1.cif
_cod_data_source_block           II
_cod_database_code               2242563
_cod_database_fobs_code          2242563
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              34046
_shelx_res_checksum              9734