Crystal structure of (3<i>E</i>)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one
Caracelli, Ignez; Maganhi, Stella H.; Moran, Paulo J. S.; de Paula, Bruno R. S.; Delling, Felix N.; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) o1051–o1052; doi:10.1107/S1600536814018819

data_2239930
_publ_section_title
;
 Crystal structure of
 (3<i>E</i>)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one
;
_journal_coeditor_code           HG5406
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1051
_journal_page_last               o1052
_journal_paper_doi               10.1107/S1600536814018819
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H14 N2 O6'
_chemical_formula_moiety         'C17 H14 N2 O6'
_chemical_formula_sum            'C17 H14 N2 O6'
_chemical_formula_weight         342.30
_chemical_name_systematic
;
(3<i>E</i>)-3-(2,4-Dinitrophenoxymethyl)-4-phenylbut-3-en-2-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 122.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8459(6)
_cell_length_b                   7.6983(4)
_cell_length_c                   19.4283(8)
_cell_measurement_reflns_used    6161
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.92
_cell_volume                     1624.82(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
'<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10435
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.655
_exptl_crystal_size_mid          0.445
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.0323(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.4196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2630
_reflns_number_total             2957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5406sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239930
_cod_database_fobs_code          2239930