5-(<i>N</i>,<i>N</i>-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6<i>H</i>-1,3-dioxine
Jing-Hua Li; Jin-Huan He; Zhi-Min Jin; Acta Crystallographica Section E 61 (2005) o3106–o3107; doi:10.1107/S1600536805026826

data_2206726
_publ_section_title
5-(<i>N</i>,<i>N</i>-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6<i>H</i>-1,3-dioxine
_journal_coeditor_code           IS6085
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3106
_journal_page_last               o3107
_journal_paper_doi               10.1107/S1600536805026826
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H15 N O4'
_chemical_formula_moiety         'C9 H15 N O4'
_chemical_formula_sum            'C9 H15 N O4'
_chemical_formula_weight         201.22
_chemical_melting_point          .433E-305
_chemical_name_systematic
;
5-(N,N-Dimethylammoniomethyl)-2,2-dimethyl-4-oxido-6-oxo-6H-1,3-dioxine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.810(6)
_cell_angle_beta                 101.532(3)
_cell_angle_gamma                92.919(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7922(5)
_cell_length_b                   8.4862(8)
_cell_length_c                   9.1518(8)
_cell_measurement_reflns_used    2555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.0
_cell_volume                     507.33(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 2001)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2699
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0603P)^2^+0.079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1519
_reflns_number_total             1785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6085.cif
_cod_data_source_block           I
_cod_database_code               2206726