Exploring polymorphism and stoichiometric diversity in naproxen/proline cocrystals
Tumanova, Natalia; Tumanov, Nikolay; Fischer, Franziska; Morelle, Fabrice; Ban, Voraksmy; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Emmerling, Franziska; Leyssens, Tom; CrystEngComm 20 (2018) 7308–; doi:10.1039/C8CE01338A

data_7235104
_publ_section_title
;
 Exploring polymorphism and stoichiometric diversity in naproxen/proline
 cocrystals
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7308
_journal_paper_doi               10.1039/C8CE01338A
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C14 H14 O3), 2(C5 H9 NO2)'
_chemical_formula_sum            'C38 H46 N2 O10'
_chemical_formula_weight         690.77
_chemical_name_common
;
RS-naproxen L-proline 1:1 cocrystal, polymorph III
;
_chemical_name_systematic
'(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid bis((2S)-pyrrolidin-1-ium-2-carboxylate), polymorph III'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.041(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.705(2)
_cell_length_b                   5.7631(8)
_cell_length_c                   25.000(5)
_cell_measurement_temperature    402
_cell_volume                     1823.4(5)
_computing_structure_refinement  'TOPAS V5'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      402
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_type            'PILATUS 2M'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78487
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       powder
_pd_char_colour                  colourless
_pd_instr_location
; 
BM1 beamline, The Swiss-Norwegian Beamlines (SNBL) at 
European Synchrotron Radiation Facility (ESRF), Grenoble, France
;
_pd_meas_2theta_range_inc        0.0155
_pd_meas_2theta_range_max        37.00238
_pd_meas_2theta_range_min        1.29466
_pd_meas_number_of_points        2304
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.0155
_pd_proc_2theta_range_max        37.00238
_pd_proc_2theta_range_min        1.29466
_pd_proc_ls_prof_R_factor        4.939
_pd_proc_ls_prof_wR_expected     0.110
_pd_proc_ls_prof_wR_factor       6.851
_pd_proc_wavelength              0.78487
_pd_spec_mounting                'Thin-wall 0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   62.48
_refine_ls_R_I_factor            7.117
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           RS-L-1-1-pol-III
_cod_original_cell_volume        1823.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7235104