2-Carbamoyl-6-éthyl-3-phényl-2,3,5,6-tétrahydro-1,4,2-dioxazine
Elmeslouhi, H.; Essassi, E. M.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o205–o206; doi:10.1107/S1600536801002203

data_2200117
_publ_section_title
;
 2-Carbamoyl-6-\'ethyl-3-ph\'enyl-2,3,5,6-t\'etrahydro-1,4,2-dioxazine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o205
_journal_page_last               o206
_journal_paper_doi               10.1107/S1600536801002203
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H16 N2 O3'
_chemical_formula_sum            'C12 H16 N2 O3'
_chemical_formula_weight         236.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.429(4)
_cell_angle_beta                 77.443(7)
_cell_angle_gamma                78.576(7)
_cell_formula_units_Z            2
_cell_length_a                   5.4856(4)
_cell_length_b                   9.9060(10)
_cell_length_c                   12.2270(10)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     614.98(9)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus (Mackay et al., 1999)'
_computing_structure_refinement  'maxus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4318
_diffrn_reflns_theta_max         25.57
_exptl_absorpt_coefficient_mu    .093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             248
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .26
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1827
_refine_ls_R_factor_all          .066
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1/(\s^2^(Fo^2^)+0.03Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                1827
_reflns_number_total             2218
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
17 times.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        615.00(10)
_cod_original_formula_sum        'C12 H16 N2 O3 '
_cod_database_code               2200117