4,5-Dimethyl-<i>N</i>-(2-methylphenyl)-2-{[(1<i>E</i>)-(3,4,5-trimethoxyphenyl)methylene]amino}thiophene-3-carboxamide
Vasu; K. A. Nirmala; Deepak Chopra; S. Mohan; J. Saravanan; Acta Crystallographica Section E 63 (2007) o958–o960; doi:10.1107/S1600536807002632

data_2212126
_publ_section_title
4,5-Dimethyl-<i>N</i>-(2-methylphenyl)-2-{[(1<i>E</i>)-(3,4,5-trimethoxyphenyl)methylene]amino}thiophene-3-carboxamide
_journal_coeditor_code           CV2177
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o958
_journal_page_last               o960
_journal_paper_doi               10.1107/S1600536807002632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H26 N2 O4 S'
_chemical_formula_moiety         'C24 H26 N2 O4 S'
_chemical_formula_sum            'C24 H26 N2 O4 S'
_chemical_formula_weight         438.54
_chemical_name_systematic
;
4,5-Dimethyl-N-(2-methylphenyl)-2-{[(1E)-(3,4,5-
trimethoxyphenyl)methylene]amino}thiophene-3-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.123(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1802(15)
_cell_length_b                   16.064(3)
_cell_length_c                   19.354(4)
_cell_measurement_reflns_used    789
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      1.4
_cell_volume                     2232.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2000\\bbr004)'
_computing_data_collection       'SMART (Bruker, 2000\\bbr004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997\\bbr005) and CAMERON (Watkin <i>et
 al.</i>,
1993\\bbr012)
;
_computing_publication_material  'PLATON (Spek, 2003\\bbr011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997\\bbr010)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993\\bbr002)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17378
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997\\bbr010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                3427
_reflns_number_total             4661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2177.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212126
_cod_database_fobs_code          2212126