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

data_2004275
_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            'C20 H31 Cl N2 O3'
_chemical_formula_weight         382.9
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2280(10)
_cell_length_b                   15.310(2)
_cell_length_c                   17.0270(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2144.9(4)
_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-fitting (Clegg, 1981)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3475
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.361
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2176
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2176
_reflns_number_total             2182
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka1140.cif
_cod_data_source_block           4
_cod_depositor_comments
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 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2144.9(7)
_cod_database_code               2004275