Ropinirole hydrochloride, a dopamine agonist
Krishnan Ravikumar; Balasubramanian Sridhar; Acta Crystallographica Section C 62 (2006) o265–o267; doi:10.1107/S0108270106010535

data_2015323
_publ_section_title
;
 Ropinirole hydrochloride, a dopamine agonist
;
_journal_coeditor_code           SJ2022
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o265
_journal_page_last               o267
_journal_paper_doi               10.1107/S0108270106010535
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H25 N2 O + , Cl -'
_chemical_formula_moiety         'C16 H25 N2 O + , Cl -'
_chemical_formula_sum            'C16 H25 Cl N2 O'
_chemical_formula_weight         296.83
_chemical_name_systematic
;
4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-ol hydrochloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.005(2)
_cell_angle_beta                 85.968(2)
_cell_angle_gamma                83.504(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5388(11)
_cell_length_b                   8.9545(13)
_cell_length_c                   12.1647(18)
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.32
_cell_volume                     802.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0547P)^2^+0.173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2582
_reflns_number_total             2825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2022.cif
_cod_data_source_block           I
_cod_database_code               2015323
_cod_database_fobs_code          2015323