2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione
García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E.; Terán, Joel L.; Mendoza, Angel; Acta Crystallographica Section E 69 (2013) o50–; doi:10.1107/S1600536812049677

data_2237124
_publ_section_title
;
 2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione
;
_journal_coeditor_code           BT6875
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o50
_journal_paper_doi               10.1107/S1600536812049677
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H11 N O6'
_chemical_formula_moiety         'C13 H11 N O6'
_chemical_formula_sum            'C13 H11 N O6'
_chemical_formula_weight         277.23
_chemical_name_systematic
;
2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                105.385(4)
_cell_angle_beta                 94.669(3)
_cell_angle_gamma                93.096(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0240(4)
_cell_length_b                   10.4830(5)
_cell_length_c                   12.4076(5)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.2397
_cell_measurement_theta_min      3.4181
_cell_volume                     1249.03(10)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8703
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.2172
_exptl_crystal_size_min          0.1363
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3902
_reflns_number_total             4526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6875.cif
_cod_data_source_block           I
_cod_database_code               2237124
_cod_database_fobs_code          2237124