2-Chloro-<i>N</i>-[4-(3-methyl-3-phenylcyclobutyl)-1,3-thiazol-2-yl]-<i>N</i>'-(naphthalen-1-ylmethylidene)acetohydrazide
Inkaya, Ersin; Dinçer, Muharrem; Çukurovalı, Alaaddin; Yılmaz, Engin; Acta Crystallographica Section E 67 (2011) o310–; doi:10.1107/S1600536811000183

data_2229314
_publ_section_title
;
 2-Chloro-<i>N</i>-[4-(3-methyl-3-phenylcyclobutyl)-1,3-thiazol-2-yl]-<i>N</i>'-(naphthalen-1-ylmethylidene)acetohydrazide
;
_journal_coeditor_code           ZS2087
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o310
_journal_paper_doi               10.1107/S1600536811000183
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H24 Cl N3 O S'
_chemical_formula_moiety         'C27 H24 Cl N3 O S'
_chemical_formula_sum            'C27 H24 Cl N3 O S'
_chemical_formula_weight         474.00
_chemical_name_systematic
;
2-Chloro-<i>N</i>-[4-(3-methyl-3-phenylcyclobutyl)-1,3-thiazol-2-yl]-
<i>N</i>'-(naphthalen-1-ylmethylidene)acetohydrazide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.185(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.498(5)
_cell_length_b                   12.823(5)
_cell_length_c                   24.924(5)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.63
_cell_volume                     2394.6(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2 CCD'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1567
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12524
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                1375
_reflns_number_total             4206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229314
_cod_database_fobs_code          2229314