Crystal structure of 1-[(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-2-yl)methyl]naphthalen-2-ol: a possible candidate for new polynaphthoxazine materials
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 71 (2015) 1089–1092; doi:10.1107/S2056989015015583

data_2241045
_publ_section_title
;
 Crystal structure of
 1-[(2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-2-yl)methyl]naphthalen-2-ol:
 a possible candidate for new polynaphthoxazine materials
;
_journal_coeditor_code           IS5412
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1089
_journal_page_last               1092
_journal_paper_doi               10.1107/S2056989015015583
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H19 N O2'
_chemical_formula_moiety         'C23 H19 N O2'
_chemical_formula_sum            'C23 H19 N O2'
_chemical_formula_weight         341.39
_chemical_name_systematic
;
1-{[1<i>H</i>-Naphtho[1,2-<i>e</i>][1,3]oxazin-2(3<i>H</i>)-yl]methyl}\
naphthalen-2-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.331(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6570(12)
_cell_length_b                   9.7609(7)
_cell_length_c                   18.790(2)
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.4
_cell_volume                     1730.3(3)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8807
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_min         3.358
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>X-AREA</i>; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                2069
_reflns_number_total             3222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5412sup1.cif
_cod_data_source_block           I
_cod_database_code               2241045
_cod_database_fobs_code          2241045
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              58931
_shelx_res_checksum              39374
_shelxl_version_number           2014/6