Crystal structure of methyl (2<i>Z</i>)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methoxyphenyl)prop-2-enoate
Trigunait, Ankur; Damodharan, Kannan; Manickam, Bakthadoss; Krishnasamy, Gunasekaran; Acta Crystallographica Section E 71 (2015) o1088–o1089; doi:10.1107/S2056989015024172

data_2241490
_publ_section_title
;
 Crystal structure of methyl
 (2<i>Z</i>)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methoxyphenyl)prop-2-enoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1088
_journal_page_last               o1089
_journal_paper_doi               10.1107/S2056989015024172
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H25 N O6 S'
_chemical_formula_moiety         'C26 H25 N O6 S'
_chemical_formula_sum            'C26 H25 N O6 S'
_chemical_formula_weight         479.53
_chemical_name_systematic
;Methyl
(2<i>Z</i>)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}-3-(4-methoxyphenyl)prop-2-enoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.4240(10)
_cell_angle_beta                 80.9520(10)
_cell_angle_gamma                80.9540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3501(2)
_cell_length_b                   8.4859(2)
_cell_length_c                   17.6814(4)
_cell_measurement_reflns_used    8834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      2.56
_cell_volume                     1218.52(5)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.339
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0713P)^2^+0.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4232
_reflns_number_total             5519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2572sup1.cif
_cod_data_source_block           I
_cod_database_code               2241490
_cod_database_fobs_code          2241490
_shelx_hkl_checksum              78685
_shelx_res_checksum              59264
_shelxl_version_number           2014/6