(3a<i>R</i>,8a<i>S</i>,9<i>S</i>,9a<i>R</i>)-9-Hydroxyperhydrofuro[3,2-<i>f</i>]indolizin-6-one
Švorc, Ľubomír; Vrábel, Viktor; Žúžiová, Jozefína; Marchalín, Štefan; Kožíšek, Jozef; Acta Crystallographica Section E 65 (2009) o1731–o1732; doi:10.1107/S1600536809024283

data_2222550
_publ_section_title
(3a<i>R</i>,8a<i>S</i>,9<i>S</i>,9a<i>R</i>)-9-Hydroxyperhydrofuro[3,2-<i>f</i>]indolizin-6-one
_journal_coeditor_code           BG2263
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1731
_journal_page_last               o1732
_journal_paper_doi               10.1107/S1600536809024283
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H15 N O3'
_chemical_formula_moiety         'C10 H15 N O3'
_chemical_formula_sum            'C10 H15 N O3'
_chemical_formula_weight         197.23
_chemical_name_systematic
;
(3a<i>R</i>,8a<i>S</i>,9<i>S</i>,9a<i>R</i>)-9-
Hydroxyperhydrofuro[3,2-<i>f</i>]indolizin-6-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.28560(10)
_cell_length_b                   6.45210(10)
_cell_length_c                   11.7698(2)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4031
_cell_measurement_theta_min      3.1463
_cell_volume                     471.922(13)
_computing_cell_refinement
;
CrysAlis RED (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  'enCIFer (Allen <i>et al.</i>,  2004)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12197
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.4525
_exptl_crystal_size_mid          0.2884
_exptl_crystal_size_min          0.0372
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0589P)^2^+0.002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1151
_reflns_number_total             1359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2263.cif
_cod_data_source_block           I
_cod_original_cell_volume        471.923(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222550
_cod_database_fobs_code          2222550