A 2,5-diketomorpholine
Bolte, M.; Egert, E.; Acta Crystallographica Section C 50 (1994) 1117–1118; doi:10.1107/S0108270193012867

data_2009907
_publ_section_title
;
 A 2,5-diketomorpholine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1117
_journal_page_last               1118
_journal_paper_doi               10.1107/S0108270193012867
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H17 N1 O3'
_chemical_formula_sum            'C14 H17 N O3'
_chemical_formula_weight         247.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.230(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.8730(10)
_cell_length_b                   6.1290(10)
_cell_length_c                   11.5940(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     666.36(15)
_diffrn_measurement_device       'Stoe four-circle'
_diffrn_measurement_method       'profile fitting (Clegg, 1981) \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1434
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       '\c = 0.06(2)'
_refine_ls_extinction_method
'empirical, F* = F[1 + 0.002\cF^2^/sin(2\q)]^-0.25^'
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    'xyz refined for H(N), fixed for H(C)'
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1328
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0005F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1328
_reflns_number_total             1364
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            sh1078.cif
_cod_data_source_block           sh1078_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0005F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        666.40(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H17 N1 O3'
_cod_database_code               2009907