Similarity in structures of racemic and enantiomeric ibuprofen sodium dihydrates
Zhang, Yue-Gang; Grant, David J. W.; Acta Crystallographica Section C 61 (2005) m435–m438; doi:10.1107/S0108270105024807

data_2015083
_publ_section_title
;
 Similarity in structures of racemic and enantiomeric ibuprofen sodium
 dihydrates
;
_journal_coeditor_code           SQ1215
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m435
_journal_page_last               m438
_journal_paper_doi               10.1107/S0108270105024807
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na + , C13 H17 O2 - , 2H2 O'
_chemical_formula_moiety         'Na + , C13 H17 O2 - , 2H2 O'
_chemical_formula_sum            'C13 H21 Na O4'
_chemical_formula_weight         264.29
_chemical_name_common            'S-ibuprofen sodium dihydrate'
_chemical_name_systematic
;
sodium S-\a-Methyl-4-(isobutyl)phenylacetate dihydrate
;
_space_group_IT_number           1
_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                83.1510(10)
_cell_angle_beta                 86.4820(10)
_cell_angle_gamma                61.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7767(5)
_cell_length_b                   6.0835(5)
_cell_length_c                   23.880(2)
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1.9
_cell_volume                     733.01(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT  (Bruker, 2003)'
_computing_molecular_graphics    'SHELXL97 and SHELXTL (Bruker, 2000)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'oscillation photo around \w at four \f'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7383
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on \DI (SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0737P)^2^+0.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2350
_reflns_number_total             2589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1215.cif
_cod_data_source_block           II
_cod_original_cell_volume        733.00(11)
_cod_original_formula_sum        'C13 H21 Na1 O4'
_cod_database_code               2015083
_cod_database_fobs_code          2015083