Crystal structure of 5-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
Adam, Farook; Samshuddin, Seranthimata; Ameram, Nadiah; Subramaya; Samartha, Laxminarayana; Acta Crystallographica Section E 71 (2015) o1031–o1032; doi:10.1107/S2056989015023294

data_2241398
_publ_section_title
;
 Crystal structure of
 5-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1031
_journal_page_last               o1032
_journal_paper_doi               10.1107/S2056989015023294
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H21 N3 O'
_chemical_formula_moiety         'C19 H21 N3 O'
_chemical_formula_sum            'C19 H21 N3 O'
_chemical_formula_weight         307.39
_chemical_name_systematic
5-[4-(Dimethylamino)phenyl]-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbaldehyde
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.3069(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9524(15)
_cell_length_b                   6.2511(4)
_cell_length_c                   24.1521(16)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.96
_cell_volume                     3181.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0275
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27492
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.323
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+1.9935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                4090
_reflns_number_total             4750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5413sup1.cif
_cod_data_source_block           I
_cod_database_code               2241398
_cod_database_fobs_code          2241398
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              6946
_shelx_res_checksum              96410