Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.; Chem. Sci. 7 (2016) 315–; doi:10.1039/C5SC03197D

data_1532489
_publ_section_title
;
 Cascade reactions of nitrogen-substituted isocyanates: a new tool in
 heterocyclic chemistry
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              315
_journal_paper_doi               10.1039/C5SC03197D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C18 H15 N3 S'
_chemical_formula_weight         305.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5047(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3536(2)
_cell_length_b                   17.7010(4)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.50
_cell_volume                     1521.20(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
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_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13170
_diffrn_reflns_point_group_measured_fraction_full 0.982
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_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0626P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3076
_reflns_number_total             3717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03197d2.cif
_cod_data_source_block           ab026
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1532488--1532489.cif.
;
_cod_database_code               1532489
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              79736
_shelx_hkl_checksum              60456