Crystal structures and Hirshfeld surfaces of differently substituted (<i>E</i>)-<i>N</i>'-benzyl-idene-<i>N</i>-methyl-2-(thio-phen-2-yl)acetohydrazides.
Cardoso, Laura N. F.; Noguiera, Thais C. M.; Kaiser, Carlos R.; Wardell, James L.; de Souza, Marcus V. N.; Harrison, William T. A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1636–1641; doi:10.1107/S2056989017014384

data_2311466
_publ_section_title
;
 Crystal structures and Hirshfeld surfaces of differently substituted
 (<i>E</i>)-<i>N</i>'-benzyl-idene-<i>N</i>-methyl-2-(thio-phen-2-yl)acetohydrazides.
;
_journal_coeditor_code           VM2205
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1636
_journal_page_last               1641
_journal_paper_doi               10.1107/S2056989017014384
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H16 N2 O2 S'
_chemical_formula_moiety         'C15 H16 N2 O2 S'
_chemical_formula_sum            'C15 H16 N2 O2 S'
_chemical_formula_weight         288.36
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-(4-Methoxybenzylidene)-<i>N</i>-methyl-2-(thiophen-2-yl)acetohydrazide
_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   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 87.601(7)
_cell_angle_gamma                76.097(6)
_cell_formula_units_Z            4
_cell_length_a                   7.2148(5)
_cell_length_b                   8.8307(5)
_cell_length_c                   24.1120(17)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1468.67(17)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0377
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.410
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       slab
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_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+0.5738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                5764
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2205sup1.cif
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_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.989
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