Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents
Sebest, Filip; Casarrubios, Luis; Rzepa, Henry S.; White, Andrew J. P.; Díez-González, Silvia; Green Chemistry 20 (2018) 4023–; doi:10.1039/C8GC01797B

data_7231311
_publ_section_title
;
 Thermal azide--alkene cycloaddition reactions: straightforward multi-gram
 access to \D2-1,2,3-triazolines in deep eutectic solvents
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              4023
_journal_paper_doi               10.1039/C8GC01797B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C15 H12 F3 N3, 0.25(C4 H10 O)'
_chemical_formula_sum            'C16 H14.5 F3 N3 O0.25'
_chemical_formula_weight         309.81
_space_group_crystal_system      monoclinic
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_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-2017/1
_audit_update_record
;
2018-05-14 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.984
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_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
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_diffrn_reflns_av_R_equivalents  0.0666
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_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
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_exptl_crystal_F_000             1284
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_exptl_crystal_size_min          0.04
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0984P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8gc01797b2.cif
_cod_data_source_block           3aa
_cod_depositor_comments
'Adding full bibliography for 7231311--7231316.cif.'
_cod_original_cell_volume        2919.2(5)
_cod_original_formula_sum        'C16 H14.50 F3 N3 O0.25'
_cod_database_code               7231311
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              26198