4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
Parrish, Damon; Tivitmahaisoon, Parcharee; Rehberg, Gretchen M.; Kastner, Margaret E.; Acta Crystallographica Section E 65 (2009) o2355–; doi:10.1107/S1600536809034631

data_2223470
_publ_section_title
;
 4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
;
_journal_coeditor_code           LH2885
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2355
_journal_paper_doi               10.1107/S1600536809034631
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H2 Br N O3'
_chemical_formula_moiety         'C4 H2 Br N O3'
_chemical_formula_sum            'C4 H2 Br N O3'
_chemical_formula_weight         191.98
_chemical_name_common            4-bromo-3-oxauracil
_chemical_name_systematic
;
4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione
;
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_symmetry_space_group_name_H-M   'P 2 21 21'
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_cell_length_b                   11.8481(16)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.14
_cell_measurement_theta_min      10.36
_cell_volume                     1146.6(3)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
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_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'floatation in Bromoform/Hexane solution'
_exptl_crystal_description       'clear plate'
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_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.530
_refine_ls_abs_structure_details 'Flack (1983), 1123 Friedel pairs'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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