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_7235098
_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 N O2), 2(H2 O1)'
_chemical_formula_sum            'C38 H50 N2 O12'
_chemical_formula_weight         726.8
_chemical_name_common
;
1:1 S-naproxen DL-proline cocrystal hydrate
;
_chemical_name_systematic
'bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid); (2R)-pyrrolidin-1-ium-2-carboxylate; (2S)-pyrrolidin-1-ium-2-carboxylate; water'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.06468(13)
_cell_length_b                   12.2629(3)
_cell_length_c                   50.6290(15)
_cell_measurement_temperature    295
_cell_volume                     3765.31(17)
_computing_structure_refinement  'TOPAS V5'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      295
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_type            'PILATUS 2M'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.798
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_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        0.01
_pd_meas_2theta_range_max        34.99581
_pd_meas_2theta_range_min        1.37503
_pd_meas_number_of_points        3363
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        34.99581
_pd_proc_2theta_range_min        1.37503
_pd_proc_ls_prof_R_factor        2.45
_pd_proc_ls_prof_wR_expected     0.16
_pd_proc_ls_prof_wR_factor       3.63
_pd_proc_wavelength              0.798
_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   22.67
_refine_ls_R_I_factor            2.59
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           S-nprx-DL-pro-1-1-H2O
_cod_original_cell_volume        3765.29(17)
_cod_database_code               7235098