3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-enone
Vencato, Ivo; Andrade, Carlos K. Z.; Silva, Wender A.; Lariucci, Carlito; Acta Crystallographica Section E 62 (2006) o1033–o1035; doi:10.1107/S1600536806004600

data_2208250
_publ_section_title
;
 3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-enone
;
_journal_coeditor_code           BH6062
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1033
_journal_page_last               o1035
_journal_paper_doi               10.1107/S1600536806004600
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H14 O4'
_chemical_formula_moiety         'C17 H14 O4'
_chemical_formula_sum            'C17 H14 O4'
_chemical_formula_weight         282.28
_chemical_melting_point          403
_chemical_name_systematic
;
3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-enone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.180(10)
_cell_angle_beta                 89.650(10)
_cell_angle_gamma                79.900(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0987(9)
_cell_length_b                   7.4630(10)
_cell_length_c                   14.9320(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      44.54
_cell_measurement_theta_min      18.14
_cell_volume                     665.60(14)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2435
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.330(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1073P)^2^+0.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                2234
_reflns_number_total             2343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6062.cif
_cod_data_source_block           I
_cod_database_code               2208250
_cod_database_fobs_code          2208250