Ru(II)-Catalyzed Oxidative Functionalization of Arylhydrazine-1,2-dicarboxylates with Internal Alkynes for the Synthesis of Enecarbamates.
Reddy, Chatrala Ravikumar; Sridhar, Balasubramanian; V Subba Reddy, Basi; ACS omega 3 (2018) 9746–9753; doi:10.1021/acsomega.8b01118

data_4515934
_publ_section_title
;
 Ru(II)-Catalyzed Oxidative Functionalization of
 Arylhydrazine-1,2-dicarboxylates with Internal Alkynes for the Synthesis
 of Enecarbamates.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              9746
_journal_page_last               9753
_journal_paper_doi               10.1021/acsomega.8b01118
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C21 H24 N2 O5'
_chemical_formula_sum            'C21 H24 N2 O5'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.027(2)
_cell_angle_beta                 97.3880(10)
_cell_angle_gamma                96.9920(10)
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_cell_length_a                   8.9744(8)
_cell_length_b                   9.5414(9)
_cell_length_c                   11.6948(10)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.31
_cell_volume                     980.27(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
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_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2001'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.1895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1240
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_reflns_number_total             4590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01118_si_002.cif
_cod_data_source_block           BE85m
_cod_database_code               4515934
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              403
_shelx_hkl_checksum              20429