4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-<i>a</i>][1,3,5]triazin-2-amine ethanol monosolvate
Dolzhenko, Anton V.; Tan, Geok Kheng; Dolzhenko, Anna V.; Koh, Lip Lin; Chui, Wai Keung; Acta Crystallographica Section E 67 (2011) o83–o84; doi:10.1107/S160053681005097X

data_2228744
_publ_section_title
;
 4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-<i>a</i>][1,3,5]triazin-2-amine
 ethanol monosolvate
;
_journal_coeditor_code           HG2760
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o83
_journal_page_last               o84
_journal_paper_doi               10.1107/S160053681005097X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H12 N6, C2 H6 O'
_chemical_formula_moiety         'C10 H12 N6, C2 H6 O'
_chemical_formula_sum            'C12 H18 N6 O'
_chemical_formula_weight         262.32
_chemical_melting_point          559
_chemical_name_systematic
;
4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-<i>a</i>][1,3,5]triazin-
2-amine ethanol monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.683(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1250(19)
_cell_length_b                   13.913(2)
_cell_length_c                   16.598(3)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.74
_cell_volume                     2742.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9471
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+1.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2657
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2760.cif
_cod_data_source_block           I
_cod_original_cell_volume        2742.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228744
_cod_database_fobs_code          2228744