Structural Investigation of Dihydrooxazinones
Bolte, M.; Acta Crystallographica Section C 51 (1995) 2587–2593; doi:10.1107/S0108270195008961

data_2004277
_publ_section_title
;
 Structural Investigation of Dihydrooxazinones
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2587
_journal_page_last               2593
_journal_paper_doi               10.1107/S0108270195008961
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H21 N O4'
_chemical_formula_weight         291.3
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5120(10)
_cell_length_b                   9.3750(10)
_cell_length_c                   10.6070(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     815.69(16)
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1983)'
_computing_structure_refinement  'modified version of SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Stoe-Siemens four-circle'
_diffrn_measurement_method       '\w/2\q profile-fitted (Clegg, 1981)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1917
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.05
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       '\c = 0.014(1)'
_refine_ls_extinction_method     'F^*^ = F[1+0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1441
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1441
_reflns_number_total             1821
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka1140.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0003F^2^]' 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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        815.7(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004277