4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent
Chaurasia, Rahul; Bharti, Akhilesh; Butcher, Ray J.; Wikaira, Jan L.; Bharty, Manoj K.; IUCrData 3 (2018) x180383–; doi:10.1107/S2414314618003838

data_1549066
_publ_section_title
;
 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown
 solvent
;
_journal_coeditor_code           SU5423
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180383
_journal_paper_doi               10.1107/S2414314618003838
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H21 N3 O2 S'
_chemical_formula_moiety         'C15 H21 N3 O2 S'
_chemical_formula_sum            'C15 H21 N3 O2 S'
_chemical_formula_weight         307.41
_chemical_name_systematic
;
4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5823(10)
_cell_length_b                   15.1971(8)
_cell_length_c                   7.4303(2)
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8740
_cell_measurement_theta_min      4.0570
_cell_volume                     3340.4(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Rigaku OD SuperNova, Dual, Cu at zero, Atlas
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23969
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         37.948
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         8579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.9308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5943
_reflns_number_total             8579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5423sup1.cif
_cod_data_source_block           I
_cod_database_code               1549066
_cod_database_fobs_code          1549066
_shelx_hkl_checksum              74963
_shelx_res_checksum              94470
_shelx_fab_checksum              53809