Rhodium(III)-Catalyzed C-H Activation of Nitrones and Annulative Coupling with Nitroalkenes.
Bai, Dachang; Jia, Qingqian; Xu, Teng; Zhang, Qiuqiu; Wu, Fen; Ma, Chaorui; Liu, Bingxian; Chang, Junbiao; Li, Xingwei; The Journal of organic chemistry 82 (2017) 9877–9884; doi:10.1021/acs.joc.7b01574

data_4033091
_publ_section_title
;
 Rhodium(III)-Catalyzed C-H Activation of Nitrones and Annulative Coupling
 with Nitroalkenes.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9877
_journal_page_last               9884
_journal_paper_doi               10.1021/acs.joc.7b01574
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C15 H11 N O2'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   12.2869(11)
_cell_length_b                   6.2004(5)
_cell_length_c                   15.4191(11)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3990
_cell_measurement_theta_min      4.5210
_cell_volume                     1174.68(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74708
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'phi and omega scans'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                1450
_reflns_number_total             1591
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_cod_data_source_file            jo7b01574_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'Pca2(1) '
_cod_database_code               4033091