Ethyl 2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazono]-2-(4-nitrophenylsulfanyl)acetate
A. Feddouli; My. Youssef Ait Itto; A. Hasnaoui; A. Riahi; Jean-Claude Daran; Acta Crystallographica Section E 62 (2006) o699–o700; doi:10.1107/S1600536806001796

data_2208185
_publ_section_title
;Ethyl
 2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazono]-2-(4-nitrophenylsulfanyl)acetate
;
_journal_coeditor_code           TK6303
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o699
_journal_page_last               o700
_journal_paper_doi               10.1107/S1600536806001796
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H25 N3 O4 S'
_chemical_formula_moiety         'C20 H25 N3 O4 S'
_chemical_formula_sum            'C20 H25 N3 O4 S'
_chemical_formula_weight         403.49
_chemical_name_systematic
;
Ethyl
2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)hydrazono]-
2-(4-nitrophenylsulfanyl)acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9124(14)
_cell_length_b                   15.398(3)
_cell_length_c                   19.778(4)
_cell_measurement_reflns_used    2834
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.1
_cell_volume                     2105.1(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\w and \f'
_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  0.123
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14039
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+0.054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.232
_refine_ls_wR_factor_ref         0.255
_reflns_number_gt                2657
_reflns_number_total             3710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6303.cif
_cod_data_source_block           4
_cod_original_cell_volume        2105.2(7)
_cod_database_code               2208185
_cod_database_fobs_code          2208185