Dichotomies in microwave-assisted propargyl-isomerization‒Claisen domino sequences dependent on base strengths
D'Souza, Daniel M.; Liao, Wei-Wei; Rominger, Frank; Müller, Thomas J. J.; Organic & Biomolecular Chemistry 6 (2008) 532–539; doi:10.1039/b714351f

data_7150811
_publ_section_title
;
 Dichotomies in microwave-assisted propargyl-isomerization--Claisen
 domino sequences dependent on base strengths
;
_journal_issue                   3
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              532
_journal_page_last               539
_journal_paper_doi               10.1039/b714351f
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C37 H31 N O4'
_chemical_formula_weight         553.63
_chemical_name_common            'in paper 2a'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 109.831(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.348(2)
_cell_length_b                   8.806(1)
_cell_length_c                   22.612(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.50
_cell_volume                     2874.9(7)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0536
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16360
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
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_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0685
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2697
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714351f.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150811