Francesca Aulenta; Michael G.B. Drew; Alison Foster; Wayne Hayes; Steven Rannard; David W. Thornthwaite; David R. Worrall; Tristan G.A. Youngs; Journal of Organic Chemistry 70 (2005) 63–78; doi:10.1021/jo048799a

data_4020016
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              63
_journal_page_last               78
_journal_paper_doi               10.1021/jo048799a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H10 N2 O6'
_chemical_formula_weight         278.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.443(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.511(14)
_cell_length_b                   5.682(8)
_cell_length_c                   18.53(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1286(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7049
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        ?
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       0.0097(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.8846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                1842
_reflns_number_total             2430
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4020016