Crystal structure of 3-({[(morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate
Ambekar, Sachin P.; Mahesh Kumar, K.; Shirahatti, Arun Kumar M.; Kotresh, O.; Anil Kumar, G. N.; Acta Crystallographica Section E 70 (2014) 400–402; doi:10.1107/S1600536814023265

data_2240115
_publ_section_title
;
 Crystal structure of
 3-({[(morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate
;
_journal_coeditor_code           HG5411
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              400
_journal_page_last               402
_journal_paper_doi               10.1107/S1600536814023265
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H19 N O4 S2'
_chemical_formula_moiety         'C20 H19 N O4 S2'
_chemical_formula_sum            'C20 H19 N O4 S2'
_chemical_formula_weight         401.48
_chemical_name_systematic
;
3-({[(Morpholin-4-yl)carbonothioyl]sulfanyl}acetyl)phenyl benzoate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5521(7)
_cell_length_b                   5.3649(2)
_cell_length_c                   18.5142(6)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      1.5
_cell_volume                     1900.90(12)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material
;
PARST (Nardelli, 1995) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0243
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12830
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                2613
_reflns_number_total             3539
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5411sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240115
_cod_database_fobs_code          2240115