<i>N</i>-[(<i>E</i>)-Quinoxalin-2-ylmethylidene]-1<i>H</i>-indazol-5-amine
Leeju, P.; Arun, V.; Sebastian, Manju; Varsha, G.; Varghese, Digna; Yusuff, K. K. M.; Acta Crystallographica Section E 65 (2009) o1981–; doi:10.1107/S1600536809027822

data_2222646
_publ_section_title
;
 <i>N</i>-[(<i>E</i>)-Quinoxalin-2-ylmethylidene]-1<i>H</i>-indazol-5-amine
;
_journal_coeditor_code           CV2578
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1981
_journal_paper_doi               10.1107/S1600536809027822
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H11 N5'
_chemical_formula_moiety         'C16 H11 N5'
_chemical_formula_sum            'C16 H11 N5'
_chemical_formula_weight         273.30
_chemical_name_systematic
;
<i>N</i>-[(<i>E</i>)-Quinoxalin-2-ylmethylidene]-1<i>H</i>-indazol-5-amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.882(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7015(6)
_cell_length_b                   8.0330(6)
_cell_length_c                   20.6034(16)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.760
_cell_measurement_theta_min      2.60
_cell_volume                     1265.47(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16012
_diffrn_reflns_theta_full        29.76
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.2171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2502
_reflns_number_total             3597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2578.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222646
_cod_database_fobs_code          2222646