Crystal structure of 1-{3-(4-methylphenyl)-5-[(<i>E</i>)-2-phenylethenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethan-1-one
Adam, Farook; Smitha, Kanathur; Charishma, Sharath Poojary; Samshuddin, Seranthimata; Ameram, Nadiah; Acta Crystallographica Section E 71 (2015) o1095–o1096; doi:10.1107/S2056989015024792

data_2241491
_publ_section_title
;
 Crystal structure of
 1-{3-(4-methylphenyl)-5-[(<i>E</i>)-2-phenylethenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethan-1-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1095
_journal_page_last               o1096
_journal_paper_doi               10.1107/S2056989015024792
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H20 N2 O'
_chemical_formula_moiety         'C20 H20 N2 O'
_chemical_formula_sum            'C20 H20 N2 O'
_chemical_formula_weight         304.38
_chemical_name_systematic
1-{3-(4-Methylphenyl)-5-[(<i>E</i>)-2-phenylethenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethan-1-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.872(2)
_cell_length_b                   20.304(2)
_cell_length_c                   8.2924(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.84
_cell_volume                     3345.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0411
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            60332
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.361
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.4451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4234
_reflns_number_total             5482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ld2138sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3345.9(6)
_cod_database_code               2241491
_cod_database_fobs_code          2241491
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              66393
_shelx_res_checksum              94711