8-Methylspiro(<i>syn</i>-10,11-benzo-8-azatricyclo[5.2.2.0^1,5^]undec-10-ene)-9,3'-[3<i>H</i>]naphth[1,2-<i>b</i>][1,4]oxazine
Pèpe, G.; Laréginie, P.; Samat, A.; Guglielmetti, R.; Zaballos, E.; Acta Crystallographica Section C 51 (1995) 1617–1619; doi:10.1107/S0108270195000205

data_2003840
_publ_section_title
8-Methylspiro(<i>syn</i>-10,11-benzo-8-azatricyclo[5.2.2.0^1,5^]undec-10-ene)-9,3'-[3<i>H</i>]naphth[1,2-<i>b</i>][1,4]oxazine
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1617
_journal_page_last               1619
_journal_paper_doi               10.1107/S0108270195000205
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'grown from heptane solution'
_chemical_formula_analytical     'C26 H24 N2 O'
_chemical_formula_structural     'C26 H24 N2 O'
_chemical_formula_sum            'C26 H24 N2 O'
_chemical_formula_weight         380.5
_chemical_melting_point          421.1(10)
_chemical_name_common            Spiro[azatricycloundecane-naphthoxazine]
_chemical_name_systematic
;
8-methyl-spiro[syn-10,11-benzo-8-azatricyclo[5,2,2,0^1,5^]
undecane-9-3'[3H]naphth[1,2b][1,4]oxazine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 79.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.078(3)
_cell_length_b                   9.473(2)
_cell_length_c                   14.899(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1953.7(7)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'ame on Silicon Graphics station'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4324
_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    0.579
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      1.30(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'square platelets'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         +.22
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.71
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.71
_refine_ls_restrained_S_obs      0.71
_refine_ls_R_factor_all          .0442
_refine_ls_R_factor_obs          .0442
_refine_ls_shift/esd_max         .15
_refine_ls_shift/esd_mean        .15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0442
_refine_ls_wR_factor_obs         .0442
_reflns_number_observed          3918
_reflns_number_total             4324
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1155.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Changing the space group from '-P 2ya' to '-P 2yab' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_chemical_melting_point' value '147-149 C' was changed to
'421.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

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        1953.7(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003840