Cocrystals of gabapentin with C-alkylresorcin[4]arenes
Kumari, Harshita; Zhang, Jin; Erra, Loredana; Barbour, Leonard J.; Deakyne, Carol A.; Atwood, Jerry L.; CrystEngComm 15 (2013) 4045–; doi:10.1039/c3ce40441b

data_7209838
_publ_section_title
;
 Cocrystals of gabapentin with C-alkylresorcin[4]arenes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4045
_journal_paper_doi               10.1039/c3ce40441b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C40 H48 O8, C9 H17 N O2, 2(C H4 O), 5.63(O)'
_chemical_formula_sum            'C51 H73 N O17.63'
_chemical_formula_weight         982.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                104.263(5)
_cell_angle_beta                 92.785(5)
_cell_angle_gamma                91.068(5)
_cell_formula_units_Z            4
_cell_length_a                   15.554(6)
_cell_length_b                   17.839(7)
_cell_length_c                   20.092(8)
_cell_measurement_reflns_used    11266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_volume                     5394(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35037
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          1.880
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+13.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2482
_reflns_number_gt                7022
_reflns_number_total             11266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40441b.txt
_cod_data_source_block           rsgb_11
_cod_database_code               7209838