Solvent free, phosphine free Pd-catalyzed annulations of aryl bromides with diarylacetylenes
Bej, Ansuman; Chakraborty, Amarnath; Sarkar, Amitabha; RSC Advances 3 (2013) 15812–; doi:10.1039/c3ra41924j

data_7239095
_publ_section_title
;
 Solvent free, phosphine free Pd-catalyzed annulations of aryl bromides
 with diarylacetylenes
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              15812
_journal_paper_doi               10.1039/c3ra41924j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C35 H24 O'
_chemical_formula_weight         460.54
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.242(4)
_cell_length_b                   15.900(8)
_cell_length_c                   18.948(10)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.50
_cell_volume                     2483(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'mercury 2.3'
_computing_publication_material  'ortep 3v.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_max         17.21
_diffrn_reflns_theta_min         1.67
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_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0538
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_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                1302
_reflns_number_total             1488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41924j.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7239095