Diethyl 2-{4-diethylamino-2-[(dimethylcarbamothioyl)oxy]benzylidene}malonate
Sun, Dan; Fan, Xiao-Xing; Yang, Shi-Yao; Zheng, Hong; Acta Crystallographica Section E 67 (2011) o1854–; doi:10.1107/S1600536811024305

data_2230761
_publ_section_title
;
 Diethyl
 2-{4-diethylamino-2-[(dimethylcarbamothioyl)oxy]benzylidene}malonate
;
_journal_coeditor_code           KJ2176
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1854
_journal_paper_doi               10.1107/S1600536811024305
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H30 N2 O5 S'
_chemical_formula_moiety         'C21 H30 N2 O5 S'
_chemical_formula_sum            'C21 H30 N2 O5 S'
_chemical_formula_weight         422.53
_chemical_name_systematic
;
Diethyl 2-{4-diethylamino-2-[(dimethylcarbamothioyl)oxy]benzylidene}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                 139.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2704(6)
_cell_length_b                   9.2716(4)
_cell_length_c                   25.9206(8)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0278
_cell_measurement_theta_min      2.4241
_cell_volume                     2223.30(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0604P)^2^+1.2811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                4778
_reflns_number_total             5414
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2176.cif
_cod_data_source_block           I
_cod_original_cell_volume        2223.30(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230761
_cod_database_fobs_code          2230761