Intermolecular Aminocarbonylation of Alkenes using Concerted Cycloadditions of Iminoisocyanates.
Bongers, Amanda; Clavette, Christian; Gan, Wei; Gorelsky, Serge I.; Betit, Lyanne; Lavergne, Kaitlyn; Markiewicz, Thomas; Moon, Patrick J.; Das Neves, Nicolas; Obhi, Nimrat K.; Toderian, Amy B.; Beauchemin, André M; The Journal of organic chemistry 82 (2017) 1175–1194; doi:10.1021/acs.joc.6b02713

data_4032126
_publ_section_title
;
 Intermolecular Aminocarbonylation of Alkenes using Concerted
 Cycloadditions of Iminoisocyanates.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1175
_journal_page_last               1194
_journal_paper_doi               10.1021/acs.joc.6b02713
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C24 H17 Cl3 N2 O'
_chemical_formula_weight         455.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.449(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8642(8)
_cell_length_b                   21.195(3)
_cell_length_c                   19.918(4)
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.81
_cell_volume                     2047.3(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6780
_diffrn_reflns_theta_full        22.03
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(13)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                1441
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b02713_si_002.cif
_cod_data_source_block           ab010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4032126--4032127.cif.
;
_cod_original_cell_volume        2047.4(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4032126