Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates
Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J.; IUCrJ 6 (2019) –; doi:10.1107/S2052252519004755

data_1551103
_publ_section_title
;
 Plasticity in zwitterionic drugs: the bending properties of Pregabalin
 and Gabapentin and their hydrates
;
_journal_coeditor_code           LQ5021
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252519004755
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_sum            'C8 H19 N O3'
_chemical_formula_weight         177.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   9.6559(2)
_cell_length_b                   29.8416(6)
_cell_length_c                   30.1248(7)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     8584.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            123474
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.174
_diffrn_reflns_theta_min         2.962
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 11798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1834
_refine_ls_number_reflns         35695
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+2.5076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                28820
_reflns_number_total             35695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5021.cif
_cod_data_source_block           I
_cod_database_code               1551103
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              71486
_shelx_hkl_checksum              9092