Crystal structures of three <i>ortho</i>-substituted <i>N</i>-acyl-hydrazone derivatives.
Purandara, H.; Foro, Sabine; Thimme Gowda, B.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1946–1951; doi:10.1107/S2056989017016814

data_2311550
_publ_section_title
;
 Crystal structures of three <i>ortho</i>-substituted
 <i>N</i>-acyl-hydrazone derivatives.
;
_journal_coeditor_code           RZ5225
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1946
_journal_page_last               1951
_journal_paper_doi               10.1107/S2056989017016814
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C17 H19 N3 O3 S'
_chemical_formula_moiety         'C17 H19 N3 O3 S'
_chemical_formula_sum            'C17 H19 N3 O3 S'
_chemical_formula_weight         345.41
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-{2-[2-(2-Methylbenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                85.170(10)
_cell_angle_beta                 74.890(10)
_cell_angle_gamma                81.140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9840(10)
_cell_length_b                   10.320(2)
_cell_length_c                   11.081(2)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.66
_cell_volume                     870.0(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
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_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.187
_diffrn_reflns_theta_min         2.668
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.976
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_exptl_absorpt_process_details
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_ls_R_factor_all          0.0941
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.4335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5225sup1.cif
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_shelx_estimated_absorpt_t_min   0.941
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_shelx_hkl_checksum              18070
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