1-Methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)dione
Deifel, Nicholas P.; Cherney, Emily; Hunt, David A.; Chan, Benny C.; Acta Crystallographica Section E 66 (2010) o665–; doi:10.1107/S1600536810006094

data_2225235
_publ_section_title
;
 1-Methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)dione
;
_journal_coeditor_code           FJ2280
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o665
_journal_paper_doi               10.1107/S1600536810006094
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H7 N O3'
_chemical_formula_moiety         'C9 H7 N O3'
_chemical_formula_sum            'C9 H7 N O3'
_chemical_formula_weight         177.16
_chemical_name_common
;
N-methylisotoic anhydride
;
_chemical_name_systematic
;
1-Methyl-4<i>H</i>-3,1-benzoxazine-2,4(1<i>H</i>)dione
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.599(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.632(2)
_cell_length_b                   8.818(2)
_cell_length_c                   11.719(3)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      59.172
_cell_measurement_theta_min      5.786
_cell_volume                     787.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-PlusS (Bruker, 2008)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0717P)^2^+0.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                1532
_reflns_number_total             2191
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        787.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225235
_cod_database_fobs_code          2225235