Koser's reagent-promoted synthesis of substituted isoxazoles and their photophysical properties.
Budhwan, Rajnish; Dahiya, Pooja; Singh, Nikunj; Chauhan, Shivom; Peddinti, Rama Krishna; Organic & biomolecular chemistry 24 (2026) 2742–2751; doi:10.1039/d5ob02000j

data_7161061
_publ_section_title
;
 Koser's reagent-promoted synthesis of substituted isoxazoles and their
 photophysical properties.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2742
_journal_page_last               2751
_journal_paper_doi               10.1039/d5ob02000j
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C16 H13 N O'
_chemical_formula_sum            'C16 H13 N O'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-06 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 152.9491(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0197(5)
_cell_length_b                   17.7856(8)
_cell_length_c                   12.4927(6)
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    108.00
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.58
_cell_volume                     1214.57(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      108.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46846
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.315
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_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0429
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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^)+(0.0440P)^2^+0.6988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob02000j3.cif
_cod_data_source_block           rj
_cod_depositor_comments
'Adding full bibliography for 7161059--7161061.cif.'
_cod_original_cell_volume        1214.56(10)
_cod_database_code               7161061
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.999
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              55113
_olex2_submission_special_instructions 'No special instructions were received'