Regioselective Synthesis of [3]Naphthylenes and Tuning of Their Antiaromaticity.
Jin, Zexin; Teo, Yew Chin; Teat, Simon J.; Xia, Yan; Journal of the American Chemical Society 139 (2017) 15933–15939; doi:10.1021/jacs.7b09222

data_4131720
_publ_section_title
;
 Regioselective Synthesis of [3]Naphthylenes and Tuning of Their
 Antiaromaticity.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15933
_journal_page_last               15939
_journal_paper_doi               10.1021/jacs.7b09222
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C66.75 H57.75'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.536(3)
_cell_angle_gamma                83.021(4)
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_cell_length_b                   12.4495(9)
_cell_length_c                   23.3598(18)
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_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.170
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_diffrn_reflns_theta_min         2.433
_diffrn_source                   'Advanced Light Source Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       lath
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_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1630P)^2^+1.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4997
_reflns_number_total             5954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09222_si_002.cif
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_cod_database_code               4131720
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              74131
_shelx_hkl_checksum              83624