Crystal structure of benzyl 3-(3-methylphenyl)dithiocarbazate
Aziz, NurFadhilah Abdul; Yusof, Enis Nadia Md; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o233–o234; doi:10.1107/S2056989015004764

data_2240483
_publ_section_title
;
 Crystal structure of benzyl 3-(3-methylphenyl)dithiocarbazate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o233
_journal_page_last               o234
_journal_paper_doi               10.1107/S2056989015004764
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H16 N2 S2'
_chemical_formula_moiety         'C15 H16 N2 S2'
_chemical_formula_sum            'C15 H16 N2 S2'
_chemical_formula_weight         288.42
_chemical_name_systematic
;
1-Benzylsulfonyl-1,2,3,4-tetrahydroquinoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.93960(10)
_cell_length_b                   10.3243(2)
_cell_length_c                   23.5474(5)
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4900
_cell_measurement_theta_min      4.6610
_cell_volume                     1433.36(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
<i>QMOL</i> (Gans & Shalloway, 2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18486
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.388
_diffrn_reflns_theta_min         4.682
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            pale-brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.7171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2616
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7378sup1.cif
_cod_data_source_block           I
_cod_database_code               2240483
_cod_database_fobs_code          2240483
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              66747
_shelx_res_checksum              25207