(<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolinium-2-yl)propanoate monohydrate
Stilinović, Vladimir; Frkanec, Leo; Kaitner, Branko; Acta Crystallographica Section E 66 (2010) o1427–; doi:10.1107/S1600536810018428

data_2226175
_publ_section_title
;
 (<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolinium-2-yl)propanoate
 monohydrate
;
_journal_coeditor_code           IM2195
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1427
_journal_paper_doi               10.1107/S1600536810018428
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H11 N O4, H2 O'
_chemical_formula_moiety         'C13 H11 N O4, H2 O'
_chemical_formula_sum            'C13 H13 N O5'
_chemical_formula_weight         263.24
_chemical_name_systematic
;
(<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolin-2-ium-2-yl)propanoate monohydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.282(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1030(15)
_cell_length_b                   8.0706(8)
_cell_length_c                   7.8911(10)
_cell_measurement_reflns_used    275
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.6
_cell_volume                     623.53(14)
_computing_cell_refinement
;
CrysAlis RED  (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD  (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999),
PLATON (Spek, 2009) and
PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       '\w scan'
_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  0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7142
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         3.88
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                994
_reflns_number_total             1659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2195.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2226175
_cod_database_fobs_code          2226175