Methyl 2-(thiophene-2-carboxamido)benzoate
Singh, Durga Prasad; Pratap, Seema; Butcher, Ray J.; Gupta, Sushil K.; Acta Crystallographica Section E 68 (2012) o1765–; doi:10.1107/S160053681202082X

data_2234915
_publ_section_title
;
 Methyl 2-(thiophene-2-carboxamido)benzoate
;
_journal_coeditor_code           BT5852
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1765
_journal_paper_doi               10.1107/S160053681202082X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H11 N O3 S'
_chemical_formula_moiety         'C13 H11 N O3 S'
_chemical_formula_sum            'C13 H11 N O3 S'
_chemical_formula_weight         261.29
_chemical_name_systematic
;
Methyl 2-(thiophene-2-carboxamido)benzoate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2845(4)
_cell_length_b                   3.86753(8)
_cell_length_c                   15.6430(3)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.0507
_cell_measurement_theta_min      2.8225
_cell_volume                     1166.71(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2379
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.23
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4461
_exptl_crystal_size_mid          0.1795
_exptl_crystal_size_min          0.0394
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details 'Flack (1983), 206 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0597P)^2^+0.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1381
_reflns_number_total             1422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5852.cif
_cod_data_source_block           I
_cod_database_code               2234915
_cod_database_fobs_code          2234915