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_1532488
_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            'C15 H10 Br N3 O2'
_chemical_formula_weight         344.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.71
_cell_volume                     683.3(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.2395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2734
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03197d2.cif
_cod_data_source_block           ab021
_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.
;
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_shelx_res_checksum              19543
_shelx_hkl_checksum              44806