7,8-Dihydroxy-4-propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[<i>f</i>]quinolinium bromide monohydrate, a dopamine agonist
Hempel, Andrew; Lilian Y. Y. Ma; Camerman, Arthur; Mastropaolo, Donald; Camerman, Norman; Acta Crystallographica Section C 61 (2005) o681–o682; doi:10.1107/S0108270105033329

data_2015157
_publ_section_title
;7,8-Dihydroxy-4-propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[<i>f</i>]quinolinium
 bromide monohydrate, a dopamine agonist
;
_journal_coeditor_code           GG1288
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o681
_journal_page_last               o682
_journal_paper_doi               10.1107/S0108270105033329
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H24 N O2 +, Br -, H2 O'
_chemical_formula_moiety         'C16 H24 N O2 +, Br -, H2 O'
_chemical_formula_sum            'C16 H26 Br N O3'
_chemical_formula_weight         360.29
_chemical_name_systematic
;7,8-Dihydroxy-4-propyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinolinium
 bromide
monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 93.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.907(3)
_cell_length_b                   7.856(2)
_cell_length_c                   15.357(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      53
_cell_measurement_theta_min      26
_cell_volume                     1675.2(6)
_computing_cell_refinement       'Picker Operating Manual'
_computing_data_collection       'Picker Operating Manual (Picker, 1967)'
_computing_data_reduction        'DATRDN: The X-ray System, (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Picker FACS-1 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Ni filtered radiation'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.1820
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2858
_diffrn_reflns_theta_full        64.97
_diffrn_reflns_theta_max         64.97
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0329
_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^)] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                1439
_reflns_number_total             2854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1288.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015157
_cod_database_fobs_code          2015157