6'-Amino-3'-methyl-11<i>H</i>,2'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,4'-pyrano[2,3-<i>c</i>]pyrazole]-5'-carbonitrile ethanol monosolvate
Zheng, Jia; Li, Bin; Li, Yi-Qun; Acta Crystallographica Section E 68 (2012) o2151–; doi:10.1107/S1600536812026992

data_2235529
_publ_section_title
;
 6'-Amino-3'-methyl-11<i>H</i>,2'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,4'-pyrano[2,3-<i>c</i>]pyrazole]-5'-carbonitrile
 ethanol monosolvate
;
_journal_coeditor_code           KP2405
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2151
_journal_paper_doi               10.1107/S1600536812026992
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H14 N6 O, C2 H6 O'
_chemical_formula_moiety         'C22 H14 N6 O, C2 H6 O'
_chemical_formula_sum            'C24 H20 N6 O2'
_chemical_formula_weight         424.46
_chemical_name_systematic
;
6'-Amino-3'-methyl-11<i>H</i>,2'<i>H</i>-
spiro[indeno[1,2-<i>b</i>]quinoxaline-11,4'-pyrano[2,3-<i>c</i>]pyrazole]-
5'-carbonitrile ethanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled 2012.01.06 svn.r2144, GUI svn.r4021)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.859(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5060(6)
_cell_length_b                   11.1732(3)
_cell_length_c                   14.7365(6)
_cell_measurement_reflns_used    2373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2378
_cell_measurement_theta_min      3.1504
_cell_volume                     2091.85(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8822
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3259
_reflns_number_total             4504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2405.cif
_cod_data_source_block           I
_cod_original_cell_volume        2091.84(13)
_cod_database_code               2235529
_cod_database_fobs_code          2235529