2,2-Dimethyl-5-(2,3,4-trimethoxybenzylidene)-1,3-dioxane-4,6-dione
Zeng, Wu-Lan; Acta Crystallographica Section E 67 (2011) o1937–; doi:10.1107/S1600536811026201

data_2231200
_publ_section_title
;
 2,2-Dimethyl-5-(2,3,4-trimethoxybenzylidene)-1,3-dioxane-4,6-dione
;
_journal_coeditor_code           LH5270
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1937
_journal_paper_doi               10.1107/S1600536811026201
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H18 O7'
_chemical_formula_moiety         'C16 H18 O7'
_chemical_formula_sum            'C16 H18 O7'
_chemical_formula_weight         322.30
_chemical_name_systematic
;
2,2-Dimethyl-5-(2,3,4-trimethoxybenzylidene)-1,3-dioxane-4,6-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.722(3)
_cell_length_b                   9.2669(19)
_cell_length_c                   13.537(3)
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1577.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0828P)^2^+0.1973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3073
_reflns_number_total             3613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5270.cif
_cod_data_source_block           I
_cod_original_cell_volume        1577.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231200
_cod_database_fobs_code          2231200