Diethyl 2-{(dibenzylamino)[4-(trifluoromethyl)phenyl]methyl}malonate
Meskini, Ihssan; Daoudi, Maria; Daran, Jean-Claude; Zouihri, Hafid; Kerbal, Abdelali; Acta Crystallographica Section E 66 (2010) o961–o962; doi:10.1107/S1600536810010512

data_2225494
_publ_section_title
;
 Diethyl 2-{(dibenzylamino)[4-(trifluoromethyl)phenyl]methyl}malonate
;
_journal_coeditor_code           CV2702
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o961
_journal_page_last               o962
_journal_paper_doi               10.1107/S1600536810010512
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H30 F3 N O4'
_chemical_formula_moiety         'C29 H30 F3 N O4'
_chemical_formula_sum            'C29 H30 F3 N O4'
_chemical_formula_weight         513.54
_chemical_melting_point          375
_chemical_name_systematic
;
Diethyl 2-{(dibenzylamino)[4-(trifluoromethyl)phenyl]methyl}malonate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4131(3)
_cell_length_b                   23.6608(5)
_cell_length_c                   17.3769(3)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.5
_cell_volume                     5475.72(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74220
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+3.8750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                6912
_reflns_number_total             10790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2702.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225494
_cod_database_fobs_code          2225494