Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
Pereira, Bruno G.; Fonte-Boa, Fabio D.; Resende, Jackson A. L. C.; Pinheiro, Carlos B.; Fernandes, Nelson G.; Yoshida, Maria I.; Vianna-Soares, Cristina D.; Crystal Growth & Design 7 (2007) 2016–2023; doi:10.1021/cg0704495

data_4504386
_publ_section_title
;
 Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2016
_journal_page_last               2023
_journal_paper_doi               10.1021/cg0704495
_journal_volume                  7
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H14 N4 O, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C17 H18 N4 O2'
_chemical_formula_weight         310.35
_chemical_name_systematic        'nevirapine hemi-ethyl acetate solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-05-09T18:21:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.43(3)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                112.33(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9249(16)
_cell_length_b                   8.6013(17)
_cell_length_c                   12.7431(25)
_cell_measurement_reflns_used    7705
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      5.15
_cell_measurement_wavelength     0.71073
_cell_volume                     799.2(3)
_computing_cell_refinement       'DIRAX   (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000.)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       scanning
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7705
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.2241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                2135
_reflns_number_total             3257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0704495si20070515_041247.cif
_cod_data_source_block           nevhemiethyl
_cod_database_code               4504386