Crystal structure of the chalcone (<i>E</i>)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
Vázquez-Vuelvas, Oscar F.; Enríquez-Figueroa, René A.; García-Ortega, Héctor; Flores-Alamo, Marcos; Pineda-Contreras, Armando; Acta Crystallographica Section E 71 (2015) 161–164; doi:10.1107/S205698901500047X

data_2240400
_publ_section_title
;
 Crystal structure of the chalcone
 (<i>E</i>)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           RZ5145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              161
_journal_page_last               164
_journal_paper_doi               10.1107/S205698901500047X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H10 O2'
_chemical_formula_moiety         'C13 H10 O2'
_chemical_formula_sum            'C13 H10 O2'
_chemical_formula_weight         198.21
_chemical_name_systematic
;
(<i>E</i>)-3-(Furan-2-yl)-1-phenylprop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.922(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5296(7)
_cell_length_b                   10.1383(7)
_cell_length_c                   11.1595(7)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.397
_cell_measurement_theta_min      3.7622
_cell_volume                     1046.49(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
DIAMOND (Brandenburg, 2012) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008, 2015)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8114
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.397
_diffrn_reflns_theta_min         3.762
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.78137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.1328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                1755
_reflns_number_total             2553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5145sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240400
_cod_database_fobs_code          2240400