DBU-promoted ring-opening reactions of multi-substituted donor–acceptor cyclopropanes: access to functionalized chalcones with a quaternary carbon group
Luo, Naili; Liu, Jiamin; Wang, Shan; Wang, Cunde; Organic & Biomolecular Chemistry 18 (2020) 9210–9215; doi:10.1039/D0OB01895C

data_7157767
_publ_section_title
;
 DBU-promoted ring-opening reactions of multi-substituted donor--acceptor
 cyclopropanes: access to functionalized chalcones with a quaternary
 carbon group
;
_journal_issue                   45
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              9210
_journal_page_last               9215
_journal_paper_doi               10.1039/D0OB01895C
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C22 H18 Br2 Cl N O3'
_chemical_formula_sum            'C22 H18 Br2 Cl N O3'
_chemical_formula_weight         539.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-25 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                75.123(4)
_cell_angle_beta                 88.610(4)
_cell_angle_gamma                78.866(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1923(11)
_cell_length_b                   10.0872(14)
_cell_length_c                   13.952(2)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.53
_cell_volume                     1092.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12899
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.853
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                2562
_reflns_number_total             5034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ob01895c3.cif
_cod_data_source_block           002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1093.0(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7157767