The Novel GABA~A~ Receptor Ligand NNC 14-0764: 5-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrodiimidazo[1,5-<i>a</i>:1',2'-<i>c</i>]quinazoline
Palmer, R. A.; Janes, R. W.; Corper, A. L.; Lisgarten, J. N.; Hansen, H. C.; Acta Crystallographica Section C 51 (1995) 318–322; doi:10.1107/S0108270194004166

data_2010475
_publ_section_title
;The Novel GABA~A~ Receptor Ligand NNC 14-0764:
 5-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrodiimidazo[1,5-<i>a</i>:1',2'-<i>c</i>]quinazoline
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              318
_journal_page_last               322
_journal_paper_doi               10.1107/S0108270194004166
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H14 N6 O'
_chemical_formula_weight         318.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.693(3)
_cell_length_b                   26.794(7)
_cell_length_c                   12.534(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2915.2(17)
_computing_molecular_graphics    'SNOOPI (Karaulov, 1992 or Davies, 1982?)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11733
_diffrn_reflns_theta_max         73
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        'not >10'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       'Needle '
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.186
_refine_ls_extinction_coef       0.0020(10)
_refine_ls_extinction_method     SHELXL92
_refine_ls_goodness_of_fit_all   3.951
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.951
_refine_ls_restrained_S_obs      4.206
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         '-0.001 for N9 z'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1053
_refine_ls_wR_factor_obs         0.1014
_reflns_number_observed          5149
_reflns_number_total             5833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1112.cif
_cod_data_source_block           li1112
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2915.0
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010475