Crystal structure of benzyl 2-naphthyl ether, a sensitiser for thermal paper
Kikuchi, Takuya; Gontani, Saori; Miyanaga, Kyohei; Kurata, Takaaki; Akatani, Yoshiki; Matsumoto, Shinya; Acta Crystallographica Section E 75 (2019) 242–245; doi:10.1107/S2056989019000690

data_2242826
_publ_section_title
;
 Crystal structure of benzyl 2-naphthyl ether, a sensitiser for thermal
 paper
;
_journal_coeditor_code           IS5508
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              242
_journal_page_last               245
_journal_paper_doi               10.1107/S2056989019000690
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C17 H14 O'
_chemical_formula_moiety         'C17 H14 O'
_chemical_formula_sum            'C17 H14 O'
_chemical_formula_weight         234.30
_chemical_name_common
;
Benzyl naphthalen-2-yl ether
;
_chemical_name_systematic
;
2-(Benzyloxy)naphthalene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.10537(10)
_cell_length_b                   7.58687(13)
_cell_length_c                   26.8196(5)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.13
_cell_measurement_theta_min      6.06
_cell_volume                     1242.30(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2018)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2018)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3724
_diffrn_reflns_theta_full        66.407
_diffrn_reflns_theta_max         66.407
_diffrn_reflns_theta_min         3.296
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 601 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al</i>., 2013)
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1841
_reflns_number_total             2017
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5508sup1.cif
_cod_data_source_block           I
_cod_database_code               2242826
_cod_database_fobs_code          2242826
_shelx_hkl_checksum              94218
_shelx_res_checksum              39957