(6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12-dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1-<i>a</i>]quinazoline-11-carboxylic acid
Obushak, Mykola D.; Horak, Yuri I.; Zaytsev, Vladimir P.; Motorygina, Ekaterina L.; Zubkov, Fedor I.; Khrustalev, Victor N.; Acta Crystallographica Section E 67 (2011) o3031–o3032; doi:10.1107/S160053681104311X

data_2232210
_publ_section_title
;
 (6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12-dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1-<i>a</i>]quinazoline-11-carboxylic
 acid
;
_journal_coeditor_code           CV5175
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3031
_journal_page_last               o3032
_journal_paper_doi               10.1107/S160053681104311X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H18 N2 O6'
_chemical_formula_moiety         'C23 H18 N2 O6'
_chemical_formula_sum            'C23 H18 N2 O6'
_chemical_formula_weight         418.39
_chemical_name_systematic
;
(6a<i>S</i>*,6b<i>S</i>*,11<i>R</i>*,11a<i>R</i>*)-6-(2-Furylmethyl)-5,12-
dioxo-5,6,6a,6b,7,11,11a,12-octahydrofuro[3',2':5,6]isoindolo[2,1-
<i>a</i>]quinazoline-11-carboxylic acid
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2364(5)
_cell_length_b                   16.9882(10)
_cell_length_c                   13.1568(8)
_cell_measurement_reflns_used    6904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.40
_cell_volume                     1817.74(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21001
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0595
_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^+1.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4139
_reflns_number_total             5293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232210
_cod_database_fobs_code          2232210