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_2003708
_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            'C9 H13 N O3'
_chemical_formula_weight         183.20
_chemical_name_systematic
;
(3aRS,9aSR,9bSR)-Octahydro-1H-furo[3',4':4,5]isoxazolo[2,3-a]
pyridin-1-one.
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.653(1)
_cell_length_b                   11.418(5)
_cell_length_c                   18.018(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.91
_cell_measurement_theta_min      10.19
_cell_volume                     1780.2(8)
_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    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1562
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.137
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.057
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0479P)^2^ + 0.6770P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1182
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          1087
_reflns_number_total             1562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1129.cif
_cod_data_source_block           3a
_cod_database_code               2003708