A Pyridine-2,6(1<i>H</i>,3<i>H</i>)-dione Alkaloid
Zhu, Y.; Jia, Z.-J.; Shi, J.-G.; Wang, H.-Q.; Acta Crystallographica Section C 52 (1996) 2791–2793; doi:10.1107/S010827019600131X

data_2005691
_publ_section_title
;
 A Pyridine-2,6(1<i>H</i>,3<i>H</i>)-dione Alkaloid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2791
_journal_page_last               2793
_journal_paper_doi               10.1107/S010827019600131X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H13 N O5'
_chemical_formula_sum            'C10 H13 N O5'
_chemical_formula_weight         227.22
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.82(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.5879(7)
_cell_length_b                   17.4610(8)
_cell_length_c                   7.893(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      39
_cell_measurement_theta_min      20
_cell_volume                     1082.76(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1886
_diffrn_reflns_theta_max         62
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.801
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1690
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1514
_reflns_number_total             1638
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1075.cif
_cod_data_source_block           ta1075a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-16
;
_cod_original_cell_volume        1082.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005691