A general approach to nitrile- and sulfonyl fluoride-substituted cyclopropanes.
Zhang, Zai-Wei; Rakesh, K. P.; Liu, Jing; Qin, Hua-Li; Tang, Haolin; Organic & biomolecular chemistry 19 (2021) 6021–6024; doi:10.1039/d1ob01043c

data_7158125
_publ_section_title
;
 A general approach to nitrile- and sulfonyl fluoride-substituted
 cyclopropanes.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6021
_journal_page_last               6024
_journal_paper_doi               10.1039/d1ob01043c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C10 H8 F N O2 S'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-13 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.925(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7520(6)
_cell_length_b                   23.8360(19)
_cell_length_c                   5.6189(5)
_cell_measurement_reflns_used    1952
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_cell_measurement_theta_max      27.531
_cell_measurement_theta_min      2.564
_cell_volume                     1028.33(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.79
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_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1818
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_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+2.4729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                1409
_reflns_number_total             1818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob01043c2.cif
_cod_data_source_block           210114f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 7158124--7158125.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7158125