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_7241594
_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
_chemical_absolute_configuration rmad
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_chemical_formula_sum            'C38 H32 Br F N2 O2'
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;
2020-10-19 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
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_cell_length_b                   10.2275(6)
_cell_length_c                   15.9392(9)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
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_computing_publication_material  'XSEED (Barbour, 2001)'
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon II CPAD'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
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_diffrn_reflns_limit_l_min       -19
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_diffrn_source                   'Microsource IuS Incoatec 3.0'
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_exptl_absorpt_correction_T_max  0.7531
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 4662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(4)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0168P)^2^+0.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                10148
_reflns_number_total             10391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01331e2.cif
_cod_data_source_block           19kaw52
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241590--7241596.cif.
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_cod_original_cell_volume        1495.15(15)
_cod_database_code               7241594
_shelx_shelxl_version_number     2018/3