(<i>Z</i>)-2-(2-Isopropyl-5-methylphenoxy)-<i>N</i>'-(2-oxoindolin-3-ylidene)acetohydrazide
Zade, Chetan M.; Pete, Umesh D.; Dikundwar, Amol G.; Bendre, Ratnamala S.; Acta Crystallographica Section E 66 (2010) o1614–; doi:10.1107/S1600536810019008

data_2226602
_publ_section_title
;
 (<i>Z</i>)-2-(2-Isopropyl-5-methylphenoxy)-<i>N</i>'-(2-oxoindolin-3-ylidene)acetohydrazide
;
_journal_coeditor_code           NG2756
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1614
_journal_paper_doi               10.1107/S1600536810019008
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H21 N3 O3'
_chemical_formula_moiety         'C20 H21 N3 O3'
_chemical_formula_sum            'C20 H21 N3 O3'
_chemical_formula_weight         351.40
_chemical_name_systematic
;
(<i>Z</i>)-2-(2-Isopropyl-5-methylphenoxy)-<i>N</i>'-(2-
oxoindolin-3-ylidene)acetohydrazide
;
_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
_cell_angle_alpha                81.423(5)
_cell_angle_beta                 86.843(5)
_cell_angle_gamma                67.992(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6890(4)
_cell_length_b                   8.2206(5)
_cell_length_c                   15.3588(9)
_cell_measurement_reflns_used    19920
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.68
_cell_volume                     889.99(9)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Xcalibur Eos(Nova) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19920
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0676P)^2^+0.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                2569
_reflns_number_total             3491
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2756.cif
_cod_data_source_block           I
_cod_original_cell_volume        890.00(9)
_cod_database_code               2226602
_cod_database_fobs_code          2226602