One-pot ‘click’ reaction from spiro-epoxides catalyzed by Cu(I)-pyrrolidinyl-oxazole-carboxamide
Senwar, Kishna Ram; Sharma, Pankaj; Nekkanti, Shalini; Manda, Sathish; Kamal, Ahmed; Balasubramanian, Sridhar; Nagula, Shankaraiah; New J. Chem. 39 (2015) 3973–3981; doi:10.1039/C4NJ02131B

data_7054729
_publ_section_title
;
 One-pot &#x2018;click&#x2019; reaction from spiro-epoxides catalyzed by
 Cu(I)-pyrrolidinyl-oxazole-carboxamide
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3973
_journal_page_last               3981
_journal_paper_doi               10.1039/C4NJ02131B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C20 H19 Cl N4 O4'
_chemical_formula_sum            'C20 H19 Cl N4 O4'
_chemical_formula_weight         414.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-21 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.327(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2664(18)
_cell_length_b                   13.069(2)
_cell_length_c                   13.687(2)
_cell_measurement_reflns_used    6443
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.39
_cell_volume                     2015.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18997
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2891
_reflns_number_total             3547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4nj02131b2.cif
_cod_data_source_block           ar41
_cod_original_cell_volume        2015.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7054729