Methyl 4-Oxo-<i>N</i>-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,5^]dec-8-ene-6-carboxylate
Pèpe, G.; Zylber, J.; Tubul, A.; Brun, P.; Acta Crystallographica Section C 51 (1995) 1915–1917; doi:10.1107/S0108270195002460

data_2003941
_publ_section_title
;Methyl
 4-Oxo-<i>N</i>-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,5^]dec-8-ene-6-carboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1915
_journal_page_last               1917
_journal_paper_doi               10.1107/S0108270195002460
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C18 H19 N1 O4'
_chemical_formula_structural     'C18 H19 N1 O4'
_chemical_formula_sum            'C18 H19 N O4'
_chemical_formula_weight         313.35
_chemical_melting_point          448.15
_chemical_name_systematic
'N-(1-Phenylethyl)-3-aza-10-oxatricyclo[5.2.1.0exp1,5]dec-8-ene-4-oxo6-carboxylic methyl ester'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 74.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.112(2)
_cell_length_b                   10.142(2)
_cell_length_c                   10.033(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     795.4(3)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'ame on a Silicon Graphics station'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1920
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      1.30(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .20
_refine_diff_density_min         -.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.52
_refine_ls_goodness_of_fit_obs   0.52
_refine_ls_hydrogen_treatment    yes
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     264
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.52
_refine_ls_restrained_S_obs      0.52
_refine_ls_R_factor_all          .0362
_refine_ls_R_factor_obs          .0362
_refine_ls_shift/esd_max         .13
_refine_ls_shift/esd_mean        .13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0362
_refine_ls_wR_factor_obs         .0362
_reflns_number_observed          1720
_reflns_number_total             1816
_reflns_observed_criterion       refl_obs_if_I_>_2.0_sigma(I)
_cod_data_source_file            pa1167.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '175 C' was changed to '448.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        795.3(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H19 N1 O4'
_cod_database_code               2003941