Analytical, Spectroscopic and Crystallographic Characterization of 3-[(2<i>E</i>)-3-Phenylprop-2-en-1-ylidene]pentane-2,4-dione
RESENDE, Pamela C. S.; COURI, Mara R. C.; MIGUEL, Fábio B.; CUIN, Alexandre; X-ray Structure Analysis Online 36 (2020) 15–16; doi:10.2116/xraystruct.36.15

data_1558184
_publ_section_title
;
 Analytical, Spectroscopic and Crystallographic Characterization of
 3-[(2&lt;i&gt;E&lt;/i&gt;)-3-Phenylprop-2-en-1-ylidene]pentane-2,4-dione
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              15
_journal_page_last               16
_journal_paper_doi               10.2116/xraystruct.36.15
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         'C14 H14 O2'
_chemical_formula_sum            'C14 H14 O2'
_chemical_formula_weight         214.25
_chemical_name_common            'Compound X'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-10-25T18:00:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.525(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7006(4)
_cell_length_b                   10.0271(5)
_cell_length_c                   20.1044(10)
_cell_measurement_reflns_used    10638
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     2454.55(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 2012)'
_computing_publication_material  'ORTEP-3 for Windows(Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.801199E-1
_diffrn_orient_matrix_UB_12      -0.216614E-1
_diffrn_orient_matrix_UB_13      0.127141E-1
_diffrn_orient_matrix_UB_21      -0.144714E-1
_diffrn_orient_matrix_UB_22      -0.678834E-1
_diffrn_orient_matrix_UB_23      -0.379697E-1
_diffrn_orient_matrix_UB_31      0.107938E-1
_diffrn_orient_matrix_UB_32      0.697757E-1
_diffrn_orient_matrix_UB_33      -0.32993E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24070
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+1.8484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                2517
_reflns_number_total             4711
_reflns_threshold_expression     >2\s(I)
_publcif_datablock.id            {b53be10c-262c-43f3-b232-8edc12746352}
_cod_data_source_file            36_15_1.txt
_cod_data_source_block           s93
_cod_depositor_comments          'Adding full bibliography for 1558184.cif.'
_cod_original_sg_symbol_Hall     -P2yab
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               1558184