Structure of a triazaoxatricyclodecadiene derivative. Partial disorder and a packing energy study
Gioanna Gelli; Enzo Cadoni; Marcella Pani; Maria M. Carnasciali; Angelo Mugnoli; Paolo Beltrame; Acta Crystallographica Section C 50 (1994) 1323–1326; doi:10.1107/S0108270194001617

data_2009984
_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 triazaoxatricyclodecadiene derivative. Partial disorder
 and a packing energy study
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1323
_journal_page_last               1326
_journal_paper_doi               10.1107/S0108270194001617
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H21 N3 O3'
_chemical_formula_weight         327.38
_chemical_melting_point          431.15
_chemical_name_systematic
;
 ethyl 1-methyl-4-(2,6-dimethylphenyl)-2-oxa-3,7,8-triazatricyclo
 [3,3,0^1,5^,0^6,10^]deca-3,8-diene-7-carboxylate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90
_cell_angle_beta                 100.72(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   8.414(4)
_cell_length_b                   9.253(3)
_cell_length_c                   23.380(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      13.2
_cell_volume                     1788.5(13)
_computing_cell_refinement       'Enraf-Nonius CAD-4F software'
_computing_data_collection       'Enraf-Nonius CAD-4F 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 mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4066
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        18
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             696.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   2.82
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2381
_refine_ls_R_factor_obs          0.0704
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0014F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0993
_reflns_number_observed          2381
_reflns_number_total             4066
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            na1079.cif
_cod_data_source_block           4CG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '158_C' was changed to '431.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '158_C' was changed to '431.15' - 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 'w=1/[\s^2^(F)+0.0014F^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)+0.0014F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1788.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009984