<i>N</i>-(1<i>H</i>-Indol-3-ylmethylidene)-4-methylpiperazin-1-amine
Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1706–; doi:10.1107/S1600536813028523

data_2238741
_publ_section_title
;
 <i>N</i>-(1<i>H</i>-Indol-3-ylmethylidene)-4-methylpiperazin-1-amine
;
_journal_coeditor_code           HG5354
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1706
_journal_paper_doi               10.1107/S1600536813028523
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H18 N4'
_chemical_formula_moiety         'C14 H18 N4'
_chemical_formula_sum            'C14 H18 N4'
_chemical_formula_weight         242.32
_chemical_name_systematic
;
<i>N</i>-(1<i>H</i>-Indol-3-ylmethylidene)-4-methylpiperazin-1-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.072(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5630(5)
_cell_length_b                   6.5593(4)
_cell_length_c                   13.2319(9)
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.9812
_cell_measurement_theta_min      3.3736
_cell_volume                     646.29(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Agilent Gemini Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7074
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.056
_diffrn_reflns_theta_min         3.380
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro and CrysAlisRed, Agilent (2012).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       irregular
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.314
_refine_ls_extinction_coef       0.027(9)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0862P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                3214
_reflns_number_total             3857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5354.cif
_cod_data_source_block           I
_cod_database_code               2238741
_shelx_hkl_checksum              94543
_shelx_res_checksum              79321