5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Vencato, Ivo; Cunha, Silvio; Ferrari, Jailton; Sabino, Jose R.; Acta Crystallographica Section E 62 (2006) o4062–o4064; doi:10.1107/S1600536806033046

data_2210216
_publ_section_title
;
 5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
;
_journal_coeditor_code           EZ2026
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4062
_journal_page_last               o4064
_journal_paper_doi               10.1107/S1600536806033046
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H13 N O4'
_chemical_formula_moiety         'C13 H13 N O4'
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.24
_chemical_melting_point          424
_chemical_name_systematic
;
5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 82.24(2)
_cell_angle_gamma                76.10(2)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      41.4
_cell_measurement_theta_min      13.1
_cell_volume                     619.5(2)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
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_exptl_crystal_colour            'light yellow'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_R_factor_all          0.082
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+0.1316P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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