Crystal structures, DFT studies and UV–visible absorption spectra of two anthracenyl chalcone derivatives
Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 1491–1496; doi:10.1107/S2056989018013087

data_2242655
_publ_section_title
;
 Crystal structures, DFT studies and UV--visible absorption spectra of two
 anthracenyl chalcone derivatives
;
_journal_coeditor_code           HB7770
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1491
_journal_page_last               1496
_journal_paper_doi               10.1107/S2056989018013087
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C25 H17 N O'
_chemical_formula_moiety         'C25 H17 N O'
_chemical_formula_sum            'C25 H17 N O'
_chemical_formula_weight         347.39
_chemical_name_systematic
;
(<i>E</i>)-1-(Anthracen-9-yl)-3-(3<i>H</i>-indol-2-yl)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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.315(6)
_cell_angle_beta                 98.456(6)
_cell_angle_gamma                103.336(6)
_cell_formula_units_Z            2
_cell_length_a                   8.542(2)
_cell_length_b                   9.500(3)
_cell_length_c                   11.521(3)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.32
_cell_measurement_theta_min      2.50
_cell_volume                     877.5(4)
_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
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.687
_diffrn_reflns_theta_min         1.832
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                1878
_reflns_number_total             4086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7770sup1.cif
_cod_data_source_block           I
_cod_database_code               2242655
_cod_database_fobs_code          2242655
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              67734
_shelx_res_checksum              35450