Solvent-free and montmorillonite K10-catalyzed domino reactions for the synthesis of pyrazoles with alkynylester as a dual synthon
Annes, Sesuraj Babiola; Saritha, Rajendhiran; Subramanian, Saravanan; Shankar, Bhaskaran; Ramesh, Subburethinam; Green Chemistry 22 (2020) 2388–2393; doi:10.1039/D0GC00162G

data_7240309
_publ_section_title
;
 Solvent-free and montmorillonite K10-catalyzed domino reactions for the
 synthesis of pyrazoles with alkynylester as a dual synthon
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              2388
_journal_page_last               2393
_journal_paper_doi               10.1039/D0GC00162G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C12 H12 N2 O2'
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    7529
_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      2.22
_cell_volume                     1129.18(18)
_computing_cell_refinement       'Bruker SMART'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0224
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_exptl_absorpt_correction_T_max  0.993
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       Block
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_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.1080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1783
_reflns_number_total             2002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00162g2.cif
_cod_data_source_block           SR
_cod_depositor_comments
;Adding full bibliography for 7240308--7240309.cif.

 Adding full bibliography for 7240308--7240309.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240309
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              23746
_shelx_hkl_checksum              40755