Crystal structure of 2,2'-(ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine): a prospective raw material for polybenzoxazines
Rivera, Augusto; Cepeda-Santamaría, Juan E.; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 73 (2017) 832–834; doi:10.1107/S2056989017006673

data_2242125
_publ_section_title
;
 Crystal structure of
 2,2'-(ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine):
 a prospective raw material for polybenzoxazines
;
_journal_coeditor_code           SJ5529
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              832
_journal_page_last               834
_journal_paper_doi               10.1107/S2056989017006673
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C26 H24 N2 O2'
_chemical_formula_moiety         'C26 H24 N2 O2'
_chemical_formula_sum            'C26 H24 N2 O2'
_chemical_formula_weight         396.47
_chemical_name_systematic
2,2'-(Ethane-1,2-diyl)bis(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'SHELXL-2016/6 (Sheldrick, 2015)'
_cell_angle_alpha                90
_cell_angle_beta                 96.033(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8658(10)
_cell_length_b                   5.0979(4)
_cell_length_c                   19.551(2)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.79
_cell_volume                     977.87(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9335
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                5706
_reflns_number_total             9335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5529sup1.cif
_cod_data_source_block           I
_cod_database_code               2242125
_cod_database_fobs_code          2242125
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              20029
_shelx_res_checksum              98017