Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.
Shubakara, K.; Chandra, ?; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.; Acta crystallographica. Section E, Structure reports online 70 (2014) o661–; doi:10.1107/S1600536814011106

data_2311240
_publ_section_title
;
 Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.
;
_journal_coeditor_code           IS5362
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o661
_journal_paper_doi               10.1107/S1600536814011106
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H12 N2 O4'
_chemical_formula_moiety         'C12 H12 N2 O4'
_chemical_formula_sum            'C12 H12 N2 O4'
_chemical_formula_weight         248.24
_chemical_name_systematic
;
Ethyl 5-oxo-4-phenyl-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine- 2-carboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.007(8)
_cell_angle_beta                 99.366(7)
_cell_angle_gamma                107.862(7)
_cell_formula_units_Z            4
_cell_length_a                   9.3499(7)
_cell_length_b                   9.3601(8)
_cell_length_c                   15.2707(15)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.41
_cell_volume                     1192.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9756
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0687P)^2^+0.0133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                2173
_reflns_number_total             4176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5362sup1.cif
_cod_data_source_block           I
_cod_database_code               2311240