Structure of a triazaoxabicyclodecatriene derivative
Beltrame, P.; Gelli, G.; Cadoni, E.; Carnasciali, M. M.; Pani, M.; Mugnoli, A.; Acta Crystallographica Section C 49 (1993) 1203–1205; doi:10.1107/S0108270192012940

data_2001641
_publ_contact_author
;
    Prof. Angelo Mugnoli
    Istituto di Chimica Fisica
    Universit\`a di Genova
    Corso Europa 26
    I-16132 Genova
    Italy
;
_publ_section_title
;
 Structure of a triazaoxabicyclodecatriene derivative
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1203
_journal_page_last               1205
_journal_paper_doi               10.1107/S0108270192012940
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H23 N3 O3'
_chemical_formula_weight         341.41
_chemical_melting_point          409
_chemical_name_systematic
;
2-ethoxycarbonyl-5-methyl-10-(2,4,6-trimethylphenyl)-1,2,9-triaza-8-
oxabicyclo[5.3.0]-3,5,9-decatriene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.671(3)
_cell_length_b                   8.621(2)
_cell_length_c                   28.191(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      16.0
_cell_volume                     1864.3(10)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)  CADABS (local software)'
_computing_molecular_graphics    'ORTEP (Johnson,  1976)'
_computing_structure_refinement
' NRCVAX (Gabe et al., 1989)  SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'NRCVAX (Gabe et al., 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F diffractometer'
_diffrn_measurement_method       '\w-\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2450
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             728.0
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.667
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1628
_refine_ls_R_factor_obs          0.0618
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0841
_reflns_number_observed          1628
_reflns_number_total             2450
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            na1025.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-06-17

 Marking atoms 'C15' and 'C15'' as belonging to disorder sites '1' and '2'
 with the occupancies of 0.47(2) and 0.53(2) respectively after consulting
 the original publication.

 Antanas Vaitkus,
 2018-06-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0015F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1864.0(10)
_cod_database_code               2001641