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_7240308
_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         'C15 H16 Cl N3 O4'
_chemical_formula_sum            'C15 H16 Cl N3 O4'
_chemical_formula_weight         337.76
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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.
;
_cell_angle_alpha                83.765(4)
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_cell_angle_gamma                72.048(4)
_cell_formula_units_Z            2
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_cell_length_b                   9.0045(8)
_cell_length_c                   10.8415(11)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.84
_cell_volume                     812.31(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0121
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
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_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_coef       0.114(13)
_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)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0472P)^2^+0.2073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3154
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00162g2.cif
_cod_data_source_block           SR_1
_cod_depositor_comments
;Adding full bibliography for 7240308--7240309.cif.

 Adding full bibliography for 7240308--7240309.cif.
;
_cod_database_code               7240308
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              54476
_shelx_hkl_checksum              7312