(<i>E</i>)-3-(4-Methoxyphenyl)-3-[3-(4-methoxyphenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Manikannan, R.; Muthusubramanian, S.; Acta Crystallographica Section E 69 (2013) o594–o595; doi:10.1107/S1600536813007678

data_2237704
_publ_section_title
;
 (<i>E</i>)-3-(4-Methoxyphenyl)-3-[3-(4-methoxyphenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
;
_journal_coeditor_code           SJ5307
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o594
_journal_page_last               o595
_journal_paper_doi               10.1107/S1600536813007678
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H18 N2 O3'
_chemical_formula_moiety         'C20 H18 N2 O3'
_chemical_formula_sum            'C20 H18 N2 O3'
_chemical_formula_weight         334.36
_chemical_name_systematic
(<i>E</i>)-3-(4-Methoxyphenyl)-3-[3-(4-methoxyphenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
_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                94.997(12)
_cell_angle_beta                 93.811(14)
_cell_angle_gamma                106.719(13)
_cell_formula_units_Z            2
_cell_length_a                   8.8081(6)
_cell_length_b                   9.8474(5)
_cell_length_c                   10.3292(8)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.21
_cell_volume                     850.85(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0570P)^2^+0.1393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2677
_reflns_number_total             2993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5307.cif
_cod_data_source_block           I
_cod_original_cell_volume        850.85(10)
_cod_database_code               2237704
_cod_database_fobs_code          2237704