(8a<i>R</i>,9<i>R</i>)-9-Hydroxy-7,8,8a,9-tetrahydrofuro[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
Vrábel, Viktor; Švorc, Ľubomír; Šafář, Peter; Sivý, Július; Jozefína, Žúžiová; Acta Crystallographica Section E 68 (2012) o3034–o3035; doi:10.1107/S1600536812040378

data_2236176
_publ_section_title
;
 (8a<i>R</i>,9<i>R</i>)-9-Hydroxy-7,8,8a,9-tetrahydrofuro[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
;
_journal_coeditor_code           DS2219
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3034
_journal_page_last               o3035
_journal_paper_doi               10.1107/S1600536812040378
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H11 N O3'
_chemical_formula_moiety         'C10 H11 N O3'
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_chemical_name_systematic
;
(8a<i>R</i>,9<i>R</i>)-9-Hydroxy-7,8,8a,9-
tetrahydrofuro[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.7603(10)
_cell_length_b                   15.1301(17)
_cell_length_c                   16.2847(9)
_cell_measurement_reflns_used    13239
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4878
_cell_measurement_theta_min      2.2975
_cell_volume                     3636.8(5)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008), <i>PLATON</i> (Spek, 2009)
and <i>WinGX</i>
(Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0452P)^2^+0.6847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3168
_reflns_number_total             3581
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2219.cif
_cod_data_source_block           I
_cod_database_code               2236176
_cod_database_fobs_code          2236176