4,9-Dihydroxy-4,9-dimethyl-4<i>H</i>,9<i>H</i>-1,2,5,6,6a,7,8-heptahydroimidazo[1,2,3-<i>i</i>,<i>j</i>][1,8]naphthyridinium Benzoate
Zhang, Jian-Heng; Chen, Xue-An; Li, Yan; Huang, Zhi-Tang; Acta Crystallographica Section C 54 (1998) 140–142; doi:10.1107/S0108270197009529

data_2006910
_publ_section_title
;4,9-Dihydroxy-4,9-dimethyl-4<i>H</i>,9<i>H</i>-1,2,5,6,6a,7,8-heptahydroimidazo[1,2,3-<i>i</i>,<i>j</i>][1,8]naphthyridinium
 Benzoate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              140
_journal_page_last               142
_journal_paper_doi               10.1107/S0108270197009529
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C12 H21 N2 O2 +,C7 H5 O2 -'
_chemical_formula_moiety         'C12 H21 N2 O2 +,C7 H5 O2 -'
_chemical_formula_sum            'C19 H26 N2 O4'
_chemical_formula_weight         346.42
_chemical_name_systematic
; 4H,9H-4,9-dihydroxy-4,9-dimethyl-1,2,5,6,6a,7,8-
heptahydroimidazo[1,2,3,-i,j][1,8]naphthyridinium benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.728(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.210(3)
_cell_length_b                   9.801(3)
_cell_length_c                   13.968(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1807.6(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and XP (Siemens, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4095
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.139
_refine_ls_extinction_coef       0.0226(18)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.919
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3188
_refine_ls_R_factor_obs          .0441
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1110
_reflns_number_observed          1906
_reflns_number_total             3188
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            de1059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1807.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006910