(4-Methylpiperazin-1-yl)(2,3,4-trimethoxybenzylidene)amine
Kavitha, Channappa N.; Jasinski, Jerry P.; Kaur, Manpreet; Yathirajan, H.S.; Acta Crystallographica Section E 70 (2014) o500–; doi:10.1107/S1600536814006291

data_2239183
_publ_section_title
;
 (4-Methylpiperazin-1-yl)(2,3,4-trimethoxybenzylidene)amine
;
_journal_coeditor_code           HG5389
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o500
_journal_paper_doi               10.1107/S1600536814006291
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H23 N3 O3'
_chemical_formula_moiety         'C15 H23 N3 O3'
_chemical_formula_sum            'C15 H23 N3 O3'
_chemical_formula_weight         293.36
_chemical_name_common
;
(4-Methylpiperazin-1-yl)-(2,3,4-trimethoxybenzylidene)amine
;
_chemical_name_systematic
;
(4-Methylpiperazin-1-yl)(2,3,4-trimethoxybenzylidene)amine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.84207(14)
_cell_length_b                   14.2305(3)
_cell_length_c                   27.6218(5)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5090
_cell_measurement_theta_min      4.5200
_cell_volume                     3082.50(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19693
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.308
_diffrn_reflns_theta_min         3.200
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.169
_refine_ls_extinction_coef       0.00092(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.5881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2643
_reflns_number_total             2978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5389sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3082.49(10)
_cod_database_code               2239183
_cod_database_fobs_code          2239183
_shelx_hkl_checksum              44419
_shelx_res_checksum              31745