Two Isoxazolidines
Niwayama, S.; You, Y.; Houk, K. N.; Khan, S. I.; Acta Crystallographica Section C 52 (1996) 486–489; doi:10.1107/S0108270195013692

data_2004538
_publ_section_title
;
 Two Isoxazolidines
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               489
_journal_paper_doi               10.1107/S0108270195013692
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H19 N O3'
_chemical_formula_weight         309.36
_chemical_name_common
;
Isoxazolidines
;
_chemical_name_systematic
;
trans-phenyl(2-phenyl-1,6-dioxa-2-azaspiro[4.4]non-3-yl)methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'JOURNAL(UCLA crystallographic package)'
_cell_angle_alpha                90
_cell_angle_beta                 99.00(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.678(7)
_cell_length_b                   16.19(1)
_cell_length_c                   11.53(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      8.2
_cell_volume                     1600(2)
_computing_cell_refinement       'LEAST UCLA (1984)'
_computing_data_collection       'COLLECT UCLA'
_computing_data_reduction        'REDUCE UCLA'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'ORFFE (Busing, Martin & Levy, 1964) UCLA'
_computing_structure_refinement  'ORFLS UCLA'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex (Crystal Logic)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed  tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2452
_diffrn_reflns_reduction_process 'modified Lehmann-Larsen algorithm'
_diffrn_reflns_theta_max         57.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       25E2(3)
_refine_ls_extinction_method     'Larson (1967) isotropic'
_refine_ls_goodness_of_fit_all   1.710
_refine_ls_goodness_of_fit_obs   1.457
_refine_ls_hydrogen_treatment    'calcxyz shift for 19 atoms'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1016
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1016
_reflns_number_total             2140
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            sx1007.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F~o~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1599(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C19 H19 N1 O3 '
_cod_database_code               2004538
_cod_database_fobs_code          2004538