(6<i>S</i>,7<i>S</i>,8<i>R</i>,8a<i>S</i>)-6-Ethylperhydroindolizine-7,8-diol
Švorc, Ľubomír; Vrábel, Viktor; Žúžiová, Jozefína; Marchalín, Štefan; Kožíšek, Jozef; Acta Crystallographica Section E 66 (2010) o1666–; doi:10.1107/S1600536810021240

data_2226537
_publ_section_title
;
 (6<i>S</i>,7<i>S</i>,8<i>R</i>,8a<i>S</i>)-6-Ethylperhydroindolizine-7,8-diol
;
_journal_coeditor_code           IS2552
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1666
_journal_paper_doi               10.1107/S1600536810021240
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H19 N O2'
_chemical_formula_moiety         'C10 H19 N O2'
_chemical_formula_sum            'C10 H19 N O2'
_chemical_formula_weight         185.26
_chemical_name_systematic
;
(6<i>S</i>,7<i>S</i>,8<i>R</i>,8a<i>S</i>)-6-Ethylperhydroindolizine-7,8-diol
;
_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            4
_cell_length_a                   7.20849(17)
_cell_length_b                   8.83039(19)
_cell_length_c                   15.6656(4)
_cell_measurement_reflns_used    17389
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4504
_cell_measurement_theta_min      3.4686
_cell_volume                     997.17(4)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2001)'
_computing_publication_material
'<i>enCIFer</i> (Allen <i>et al.</i>,  2004) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26407
_diffrn_reflns_theta_full        29.51
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0669P)^2^+0.0442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1371
_reflns_number_total             1554
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2552.cif
_cod_data_source_block           I
_cod_original_cell_volume        997.18(4)
_cod_database_code               2226537
_cod_database_fobs_code          2226537