Complex of a Lisuride Derivative and (<i>S</i>)-Naproxen
Bachechi, F.; Flieger, M.; Sinibaldi, M.; Acta Crystallographica Section C 53 (1997) 136–140; doi:10.1107/S0108270196009870

data_2005891
_publ_section_title
;
 Complex of a Lisuride Derivative and (<i>S</i>)-Naproxen
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              136
_journal_page_last               140
_journal_paper_doi               10.1107/S0108270196009870
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'C23 H31 N4 O1  +,  C14 H13 O3  -, C14 H14 O3, C3 H8 O1, H2 O1'
_chemical_formula_moiety
'(C23 H31 N4 O1 ) +, ( C14 H13 O3 ) -, C14 H14 O3, C3 H8 O1, H2 O1'
_chemical_formula_sum            'C54 H68 N4 O9'
_chemical_formula_weight         917.16
_chemical_name_systematic
;
(+)-1-allyl-N'-(5R,8S)[9,10-didehydro-6-methylergolin-8-yl]-N,N-diethylurea
(+)(S)-2-(6-methoxy-2-naphthyl)propionic acid
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'IntTabIV Tables 2.2A, 2.2C and 2.3.1)'
_cell_angle_alpha                90.
_cell_angle_beta                 101.78(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.688(2)
_cell_length_b                   11.894(4)
_cell_length_c                   16.876(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      30.0
_cell_volume                     2493.1(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  'CAOS (Cerrini & Spagna, 1977)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       'profile data from \w-2\q'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source
'Rigaku AFC-5R diffractometer on a 12KW Rotating Anode Generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4295
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.4
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.030
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         3350
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s^2^(F~o~)]'
_refine_ls_wR_factor_obs         0.0566
_reflns_number_observed          3350
_reflns_number_total             3930
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1243.cif
_cod_data_source_block           Bachechi
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        2493.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005891