Ethyl 2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazin-1-ylidene]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
Öztürk Yildirim, Sema; Butcher, Ray J.; Köysal, Yavuz; Kantar, Esen Nur; Belder, Ayşe; Acta Crystallographica Section E 68 (2012) o3213–o3214; doi:10.1107/S1600536812043772

data_2236653
_publ_section_title
;
 Ethyl
 2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazin-1-ylidene]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
;
_journal_coeditor_code           SU2516
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3213
_journal_page_last               o3214
_journal_paper_doi               10.1107/S1600536812043772
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H19 N3 O4 S'
_chemical_formula_moiety         'C16 H19 N3 O4 S'
_chemical_formula_sum            'C16 H19 N3 O4 S'
_chemical_formula_weight         349.40
_chemical_name_systematic
;
Ethyl 2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazin-1-ylidene]-
3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.843(4)
_cell_angle_beta                 87.579(4)
_cell_angle_gamma                73.304(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8957(3)
_cell_length_b                   10.2716(5)
_cell_length_c                   12.7297(6)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.9797
_cell_measurement_theta_min      3.5966
_cell_volume                     833.06(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5272
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.16
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0628P)^2^+0.3221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3254
_reflns_number_total             3316
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2516.cif
_cod_data_source_block           I
_cod_database_code               2236653
_cod_database_fobs_code          2236653