Crystal structure of (<i>E</i>)-2-[(4-chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide
Gangadharan, Rajeswari; Haribabu, Jebiti; Karvembu, Ramasamy; Sethusankar, K.; Acta Crystallographica Section E 70 (2014) o1039–o1040; doi:10.1107/S1600536814018509

data_2239929
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-[(4-chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-cyclohexylhydrazinecarbothioamide
;
_journal_coeditor_code           SU2769
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1039
_journal_page_last               o1040
_journal_paper_doi               10.1107/S1600536814018509
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H20 Cl N3 O S'
_chemical_formula_moiety         'C17 H20 Cl N3 O S'
_chemical_formula_sum            'C17 H20 Cl N3 O S'
_chemical_formula_weight         349.87
_chemical_name_systematic
'(<i>E</i>)-2-[(4-Chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-cyclohexylhydrazine carbothioamide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.2857(12)
_cell_length_b                   15.3082(16)
_cell_length_c                   18.5241(18)
_cell_measurement_reflns_used    2762
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.20
_cell_volume                     3483.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008)  and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.9377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2762
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2769sup1.cif
_cod_data_source_block           I
_cod_database_code               2239929
_cod_database_fobs_code          2239929