(<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone
Anizaim, Ainizatul Husna; Zaini, Muhamad Fikri; Laruna, Muhammad Adlan; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 75 (2019) 632–637; doi:10.1107/S2056989019004912

data_2242906
_publ_section_title
;
 (<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)prop-2-en-1-one:
 crystal structure, UV--Vis analysis and theoretical studies of a new
 \p-conjugated chalcone
;
_journal_coeditor_code           JJ2209
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              632
_journal_page_last               637
_journal_paper_doi               10.1107/S2056989019004912
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C18 H12 O3 S2'
_chemical_formula_moiety         'C18 H12 O3 S2'
_chemical_formula_sum            'C18 H12 O3 S2'
_chemical_formula_weight         340.40
_chemical_name_systematic
(<i>E</i>)-1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-3-([2,2'-bithiophen]-5-yl)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                 114.249(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0300(10)
_cell_length_b                   24.875(5)
_cell_length_c                   11.239(2)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.62
_cell_measurement_theta_min      2.58
_cell_volume                     1537.1(5)
_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)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0780
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0740P)^2^+1.2156P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                2096
_reflns_number_total             3024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2209sup1.cif
_cod_data_source_block           I
_cod_database_code               2242906
_cod_database_fobs_code          2242906
_shelx_hkl_checksum              26155
_shelx_res_checksum              1706
_shelxl_version_number           20.13