(8a<i>RS</i>)-8,8a-Dihydrofuro[3,2-<i>f</i>]indolizine-6,9(4<i>H</i>,7<i>H</i>)-dione
Vrábel, Viktor; Sivý, Július; Švorc, Łubomír; Šafář, Peter; Marchalín, Štefan; Acta Crystallographica Section E 67 (2011) o2035–; doi:10.1107/S1600536811027383

data_2230989
_publ_section_title
;
 (8a<i>RS</i>)-8,8a-Dihydrofuro[3,2-<i>f</i>]indolizine-6,9(4<i>H</i>,7<i>H</i>)-dione
;
_journal_coeditor_code           BG2407
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2035
_journal_paper_doi               10.1107/S1600536811027383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H9 N O3'
_chemical_formula_moiety         'C10 H9 N O3'
_chemical_formula_sum            'C10 H9 N O3'
_chemical_formula_weight         191.18
_chemical_name_systematic
;
(8a<i>RS</i>)-8,8a-Dihydrofuro[3,2-<i>f</i>]indolizine-
6,9(4<i>H</i>,7<i>H</i>)-dione
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.775(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.63534(19)
_cell_length_b                   11.7583(2)
_cell_length_c                   9.9234(3)
_cell_measurement_reflns_used    7934
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3225
_cell_measurement_theta_min      3.4609
_cell_volume                     857.35(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f scans
;
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14552
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.4853
_exptl_crystal_size_mid          0.2319
_exptl_crystal_size_min          0.1247
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0630P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                1646
_reflns_number_total             2213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230989
_cod_database_fobs_code          2230989