Multicomponent 1,3-Bifunctionalization of Donor-Acceptor Cyclopropanes with Arenes and Nitrosoarenes.
Das, Saikat; Daniliuc, Constantin G.; Studer, Armido; Organic letters 18 (2016) 5576–5579; doi:10.1021/acs.orglett.6b02815

data_1555881
_publ_section_title
;
 Multicomponent 1,3-Bifunctionalization of Donor-Acceptor Cyclopropanes
 with Arenes and Nitrosoarenes.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5576
_journal_page_last               5579
_journal_paper_doi               10.1021/acs.orglett.6b02815
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H30 Br N O5'
_chemical_formula_weight         540.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.2930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3030(3)
_cell_length_b                   17.7016(6)
_cell_length_c                   17.5144(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4769
_cell_measurement_theta_min      2.5732
_cell_volume                     2540.42(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62057
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.0843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                4905
_reflns_number_total             5840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02815_si_002.cif
_cod_data_source_block           stu8307
_cod_database_code               1555881
_shelx_res_checksum              97620
_shelx_hkl_checksum              98597