Photochromic 8-Ethoxy-2-methylspiro(<i>syn</i>-5,6-benzo-2-azabicyclo[2.2.2]oct-5-ene-3,3'-[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
Reboul, J.-P.; Samat, A.; Laréginie, P.; Lokshin, V.; Guglielmetti, R.; Pèpe, G.; Acta Crystallographica Section C 51 (1995) 1614–1617; doi:10.1107/S0108270195000229

data_2003841
_publ_section_title
;Photochromic
 8-Ethoxy-2-methylspiro(<i>syn</i>-5,6-benzo-2-azabicyclo[2.2.2]oct-5-ene-3,3'-[3<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1614
_journal_page_last               1617
_journal_paper_doi               10.1107/S0108270195000229
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C25 H24 N2 O2'
_chemical_formula_sum            'C25 H24 N2 O2'
_chemical_formula_weight         384.48
_chemical_name_systematic
;
8-ethoxy-2-methylspiro(syn-5,6-benzo-2-azabicyclo[2,2,2]
octane-3,3'-[3H]naphth[2,1,b][1,4]oxazine)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.72(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.957(5)
_cell_length_b                   11.920(3)
_cell_length_c                   21.533(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.00
_cell_measurement_theta_min      2.00
_cell_volume                     2013.0(14)
_computing_cell_refinement       ' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection       ' CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'Word 5.0 on Macintoch IIvx'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4389
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         56
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transpartent
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      1.26(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .19
_refine_diff_density_min         -.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .19
_refine_ls_goodness_of_fit_obs   .19
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         1325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_restrained_S_obs      1.11
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         .3
_refine_ls_shift/esd_mean        .2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          1325
_reflns_number_total             4942
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1159.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_cell_volume        2013.10(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003841