Low-temperature study of a new nevirapine pseudopolymorph
C. C. P. da Silva; S. L. Cuffini; S. N. Faudone; A. P. Ayala; J. Ellena; Acta Crystallographica Section E 64 (2008) o292–o292; doi:10.1107/S1600536807042262

data_2216887
_publ_section_title
;
 Low-temperature study of a new nevirapine pseudopolymorph
;
_journal_coeditor_code           BG2093
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o292
_journal_page_last               o292
_journal_paper_doi               10.1107/S1600536807042262
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H14 N4 O , 0.3C4 H10 O'
_chemical_formula_moiety         'C15 H14 N4 O , 0.3C4 H10 O'
_chemical_formula_sum            'C16.2 H17 N4 O1.3'
_chemical_formula_weight         288.54
_chemical_name_common
;
nevirapine  butanol 0.3-solvate
;
_chemical_name_systematic
;
11-cyclopropyl-4-methyl-5,11-dihydro-6<i>H</i>-dipyrido[3,2-b:2',3'-e][1,4]
diazepin-6-one butanol 0.3-solvate
;
_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           SHELXL97
_cell_angle_alpha                84.817(5)
_cell_angle_beta                 88.415(5)
_cell_angle_gamma                68.252(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8116(6)
_cell_length_b                   8.4302(7)
_cell_length_c                   12.5451(11)
_cell_measurement_reflns_used    37940
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     764.18(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
SCALEPACK (Otwinowski & Minor, 1997) and DENZO (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0635
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12941
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             305.2
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.37(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1266P)^2^+0.361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                2295
_reflns_number_total             3141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2093.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16.20 H17 N4 O1.30'
_cod_database_code               2216887
_cod_database_fobs_code          2216887