Increasing the structural boundary of quasiracemate formation: 4-substituted naphthylamides
Craddock, Drew E.; Parks, McKenzie J.; Taylor, Lauren A.; Wagner, Benjamin L.; Ruf, Michael; Wheeler, Kraig A.; CrystEngComm 23 (2021) 210–215; doi:10.1039/D0CE01331E

data_7241591
_publ_section_title
;
 Increasing the structural boundary of quasiracemate formation:
 4-substituted naphthylamides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              210
_journal_page_last               215
_journal_paper_doi               10.1039/D0CE01331E
_journal_volume                  23
_journal_year                    2021
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_chemical_formula_sum            'C38 H33 F N2 O2'
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_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'translucent colourless'
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_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.131
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_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 4964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11235
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_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0497P)^2^+0.2684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                10861
_reflns_number_total             11235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01331e2.cif
_cod_data_source_block           KW_B_0m
_cod_depositor_comments
'Adding full bibliography for 7241590--7241596.cif.'
_cod_original_cell_volume        1432.84(9)
_cod_database_code               7241591
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58848