(<i>R</i>)-2-{2-[(<i>S</i>)-(2'-Benzoyloxy-1,1'-binaphthyl-2-yl)oxycarbonylamino]-3-phenylpropanamidomethyl}pyridinium picrate acetone solvate
Streinz, Ludvík; Hartvich, Petr; Ondráček, Jan; Šimek, Petr; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 64 (2008) o326–o327; doi:10.1107/S160053680706669X

data_2217248
_publ_section_title
;(<i>R</i>)-2-{2-[(<i>S</i>)-(2'-Benzoyloxy-1,1'-binaphthyl-2-yl)oxycarbonylamino]-3-phenylpropanamidomethyl}pyridinium
 picrate acetone solvate
;
_journal_coeditor_code           PK2075
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o326
_journal_page_last               o327
_journal_paper_doi               10.1107/S160053680706669X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C43 H34 N3 O5 +, C6 H2 N3 O7 -, C3 H6 O'
_chemical_formula_moiety         'C43 H34 N3 O5 +, C6 H2 N3 O7 -, C3 H6 O'
_chemical_formula_sum            'C52 H42 N6 O13'
_chemical_formula_weight         958.9
_chemical_name_systematic
;
(<i>R</i>)-2-{2-[(<i>S</i>)-(2'-Benzoyloxy-1,1'-binaphthyl-2-
yl)oxycarbonylamino]-3-phenylpropanamidomethyl}pyridinium picrate acetone
solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5021(19)
_cell_length_b                   10.6178(19)
_cell_length_c                   51.189(10)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    110
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.3
_cell_volume                     4621.0(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire2 CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.1882
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            8240
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2007). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    144
_refine_ls_number_parameters     557
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0026
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2429
_reflns_number_total             4723
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pk2075.cif
_cod_data_source_block           I
_cod_database_code               2217248
_cod_database_fobs_code          2217248