PhIO promoted synthesis of nitrile imines and nitrile oxides within a micellar core in aqueous media: a regiocontrolled approach to synthesizing densely functionalized pyrazole and isoxazoline derivatives
Pal, Gargi; Paul, Sanjay; Ghosh, Partha Pratim; Das, Asish R.; RSC Advances 4 (2014) 8300–; doi:10.1039/c3ra46129g

data_7239421
_publ_section_title
;
 PhIO promoted synthesis of nitrile imines and nitrile oxides within a
 micellar core in aqueous media: a regiocontrolled approach to
 synthesizing densely functionalized pyrazole and isoxazoline derivatives
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              8300
_journal_paper_doi               10.1039/c3ra46129g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C15 H12 Br N O'
_chemical_formula_sum            'C15 H13 Br N O'
_chemical_formula_weight         302.17
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.75(3)
_cell_length_b                   10.556(9)
_cell_length_c                   8.407(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2644(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5782
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.097
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2858
_reflns_number_gt                983
_reflns_number_total             2248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46129g.txt
_cod_data_source_block           gp100_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               7239421