Isoxazole to oxazole: a mild and unexpected transformation
Raymond C. F. Jones; Alexander Chatterley; Romain Marty; W. Martin Owton; Mark R. J. Elsegood; Chem.Commun. 51 (2015) 1112–; doi:10.1039/C4cc07999J

data_7116336
_publ_section_title
;
 Isoxazole to oxazole: a mild and unexpected transformation
;
_journal_name_full               Chem.Commun.
_journal_page_first              1112
_journal_paper_doi               10.1039/C4cc07999J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C15 H17 N O3 S'
_chemical_formula_sum            'C15 H17 N O3 S'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   difmap
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_audit_update_record
;
2013-09-24 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            colourless
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_refine_ls_R_factor_all          0.0495
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.1880P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             4425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc07999j2.cif
_cod_data_source_block           7b
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7116336
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2012-6