Buspirone free base
Koziol, Anna E.; Chilmonczyk, Zdzislaw; Cybulski, Jacek; Acta Crystallographica Section E 62 (2006) o5616–o5618; doi:10.1107/S1600536806047726

data_2211445
_publ_section_title
;
 Buspirone free base
;
_journal_coeditor_code           HG2129
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5616
_journal_page_last               o5618
_journal_paper_doi               10.1107/S1600536806047726
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H31 N5 O2'
_chemical_formula_moiety         'C21 H31 N5 O2'
_chemical_formula_sum            'C21 H31 N5 O2'
_chemical_formula_weight         385.51
_chemical_name_common            buspirone
_chemical_name_systematic
;
 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4,5]decane-7,9-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 WinGX'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.548(2)
_cell_length_b                   11.764(2)
_cell_length_c                   16.998(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      6
_cell_volume                     2081.6(7)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1999)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material
'SHELXL97 and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      567(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Kuma KM4 four-circle'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4454
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         81.34
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0457
_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^)+(0.08P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                2791
_reflns_number_total             4320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211445
_cod_database_fobs_code          2211445