Structural insight into cocrystallization with zwitterionic co-formers: cocrystals of S-naproxen
Tumanova, Natalia; Tumanov, Nikolay; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom; CrystEngComm 16 (2014) 8185–; doi:10.1039/C4CE00353E

data_7218007
_publ_section_title
;
 Structural insight into cocrystallization with zwitterionic co-formers:
 cocrystals of S-naproxen
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8185
_journal_paper_doi               10.1039/C4CE00353E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H14 O3, C9 H11 N O3'
_chemical_formula_sum            'C23 H25 N O6'
_chemical_formula_weight         411.44
_chemical_name_common            'S-naproxen D-tyrosine'
_chemical_name_systematic
;
(+)-(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
 (R)-2-Amino-3-(4-hydroxyphenyl)propanoic acid 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.814(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.4508(4)
_cell_length_b                   5.9725(2)
_cell_length_c                   18.9525(7)
_cell_measurement_temperature    295(2)
_cell_volume                     1038.83(7)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_detector_type            'Pilatus 2M'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.823065
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF beamline SNBL BM01A'
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             436
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005579
_pd_meas_2theta_range_max        27.39810
_pd_meas_2theta_range_min        2.20020
_pd_meas_number_of_points        4519
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.005579
_pd_proc_2theta_range_max        27.3930
_pd_proc_2theta_range_min        2.1951
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.2494
_pd_proc_ls_prof_wR_expected     0.1815
_pd_proc_ls_prof_wR_factor       5.9863
_pd_proc_number_of_points        4519
_pd_proc_wavelength              0.823065
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   32.9759
_refine_ls_number_parameters     23
_refine_ls_number_reflns         305
_refine_ls_number_restraints     90
_refine_ls_R_I_factor            8.9902
_refine_ls_shift/su_max          0.01
_cod_duplicate_entry             7215890
_cod_data_source_file            c4ce00353e5.cif
_cod_data_source_block           S-naproxen_D-tyrosine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7218007
_pd_proc_ls_prof_cr_factor       14.9372
_pd_proc_ls_prof_cwr_factor      17.7186
_pd_proc_ls_prof_cwr_expected    0.5373
_pd_proc_ls_prof_chi2            1087.4119
_pd_proc_ls_prof_echi2           1100.6230