2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid
Hong-Gang Li; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) o3092–o3092; doi:10.1107/S160053680702613X

data_2214444
_publ_section_title
;
 2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid
;
_journal_coeditor_code           XU2260
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3092
_journal_page_last               o3092
_journal_paper_doi               10.1107/S160053680702613X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H9 N O4'
_chemical_formula_moiety         'C10 H9 N O4'
_chemical_formula_sum            'C10 H9 N O4'
_chemical_formula_weight         207.18
_chemical_name_systematic
;
2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.782(3)
_cell_length_b                   9.743(2)
_cell_length_c                   9.271(2)
_cell_measurement_reflns_used    878
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.0
_cell_volume                     1869.3(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_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^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.171
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2260.cif
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214444
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