<i>cis</i>-6,10b,11,12-Tetrahydro-12-hydroxypyrrolo[1',2':2,3]pyridazino[6,1-<i>a</i>]isoindol-6-one
Kožíšek, Jozef; Ingrid Svoboda; Štefan Marchalín; Bernard Decroix; Acta Crystallographica Section C 53 (1997) 1362–1363; doi:10.1107/S0108270197004800

data_2006520
_publ_section_title
<i>cis</i>-6,10b,11,12-Tetrahydro-12-hydroxypyrrolo[1',2':2,3]pyridazino[6,1-<i>a</i>]isoindol-6-one
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1362
_journal_page_last               1363
_journal_paper_doi               10.1107/S0108270197004800
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.04(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.386(2)
_cell_length_b                   8.149(2)
_cell_length_c                   17.267(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      17.3
_cell_volume                     1165.3(5)
_computing_cell_refinement       'SHELXL93 (Sheldrick, 1993)'
_computing_data_collection
'Enraf-Nonius SDP-Plus Structure Determination Package (Frenz, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'ORTEPII  (Johnson, 1971)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       STOE-STADI4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2573
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          1.32
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    'H-atom parameters refined only for H21'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          .0325
_refine_ls_shift/esd_max         0.054
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.3151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0898
_refine_ls_wR_factor_obs         .0843
_reflns_number_observed          1454
_reflns_number_total             1603
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1289.cif
_cod_data_source_block           koz16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006520