Three Lactone Fused Perhydroisoxazolo[2,3-<i>a</i>]pyridines: a Conformational Study
Alvarez-Larena, A.; Piniella, J. F.; Cid, P.; de March, P.; Figueredo, M.; Font, J.; Milán, S.; Soria, A.; Acta Crystallographica Section C 51 (1995) 1314–1319; doi:10.1107/S0108270194013661

data_2003709
_publ_section_title
;
 Three Lactone Fused Perhydroisoxazolo[2,3-<i>a</i>]pyridines: a
 Conformational Study
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1319
_journal_paper_doi               10.1107/S0108270194013661
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H15 N O3'
_chemical_formula_weight         197.23
_chemical_name_systematic
;
(4aRS,10aRS,10bRS)-Octahydro-1H,3H-pyrano[3',4':4,5]isoxazolo[2,3-a]pyridin-
1-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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.765(3)
_cell_length_b                   8.930(2)
_cell_length_c                   16.166(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      9.94
_cell_volume                     976.6(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994).'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1023
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.092
_refine_ls_abs_structure_Flack   1.37(185)
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         0.117
_refine_ls_shift/esd_mean        0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0392P)^2^ + 0.1142P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0719
_reflns_number_observed          889
_reflns_number_total             1023
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1129.cif
_cod_data_source_block           3b
_cod_database_code               2003709