4-(2-Methoxy-4-nitrophenyl)morpholine-3,5-dione
Bhuiyan, M. Delower H.; Jensen, Paul; Turner, Peter; Try, Andrew C.; Acta Crystallographica Section E 63 (2007) o1115–o1116; doi:10.1107/S1600536807004692

data_2212516
_publ_section_title
;
 4-(2-Methoxy-4-nitrophenyl)morpholine-3,5-dione
;
_journal_coeditor_code           CS2029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1115
_journal_page_last               o1116
_journal_paper_doi               10.1107/S1600536807004692
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H10 N2 O6'
_chemical_formula_moiety         'C11 H10 N2 O6'
_chemical_formula_sum            'C11 H10 N2 O6'
_chemical_formula_weight         266.21
_chemical_melting_point          486
_chemical_name_systematic
;
4-(2-methoxy-4-nitrophenyl)morpholine-3,5-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.460(4)
_cell_angle_beta                 102.539(4)
_cell_angle_gamma                94.732(4)
_cell_formula_units_Z            2
_cell_length_a                   7.526(2)
_cell_length_b                   7.554(2)
_cell_length_c                   10.259(3)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.174
_cell_measurement_theta_min      3.063
_cell_volume                     555.3(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
Xtal3.6 (Hall <i>et al.</i>,  1999),
ORTEPII (Johnson, 1976),
and WinGX (Farrugia, 1999)
;
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[GAUSSIAN (Coppens <i>et al.</i>,  1965) and XPREP (Siemens,
1995)]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.287
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.046P)^2^+0.1137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2109
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212516
_cod_database_fobs_code          2212516