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_7241592
_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_formula_moiety         'C19 H16 Br N O'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.665(2)
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_cell_length_b                   10.1651(4)
_cell_length_c                   16.7066(7)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.33
_cell_volume                     1541.69(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
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_diffrn_detector_type            'CPAD Area Detector'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51087
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_diffrn_reflns_theta_min         2.170
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  0.7453
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker AXS)
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6996
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.785
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_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+2.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4920
_reflns_number_total             6090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01331e2.cif
_cod_data_source_block           mo_20kaw51b
_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_database_code               7241592
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17007