(2<i>RS</i>)-3-(4-Hydroxyphenyl)-2-(1-oxo-1<i>H</i>-2,3-dihydroisoindol-2-yl)propanoic acid monohydrate
Gallagher, John F.; Brady, Fiona; Acta Crystallographica Section E 63 (2007) o2207–o2210; doi:10.1107/S1600536807014158

data_2213443
_publ_section_title
;(2<i>RS</i>)-3-(4-Hydroxyphenyl)-2-(1-oxo-1<i>H</i>-2,3-dihydroisoindol-2-yl)propanoic
 acid monohydrate
;
_journal_coeditor_code           LH2339
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2207
_journal_page_last               o2210
_journal_paper_doi               10.1107/S1600536807014158
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H15 N O4, H2 O'
_chemical_formula_moiety         'C17 H15 N O4, H2 O'
_chemical_formula_sum            'C17 H17 N O5'
_chemical_formula_weight         315.32
_chemical_melting_point          471
_chemical_name_systematic
;
(2RS)-3-(4-Hydroxyphenyl)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)propanoic
acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.537(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5198(10)
_cell_length_b                   14.7573(12)
_cell_length_c                   15.6383(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      6.9
_cell_volume                     3116.2(5)
_computing_cell_refinement       'SET4 and CELDIM (Enraf--Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf--Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX96 (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5983
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                2889
_reflns_number_total             5769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yab'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2213443
_cod_database_fobs_code          2213443