Macrocycle ring expansion by double Stevens rearrangement.
Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T.; Organic letters 8 (2006) 2511–2514; doi:10.1021/ol060657a

data_1505989
_publ_section_title
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 Macrocycle ring expansion by double Stevens rearrangement.
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_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2511
_journal_page_last               2514
_journal_paper_doi               10.1021/ol060657a
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C17 H16 N2 O'
_chemical_formula_weight         264.32
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_cell_angle_beta                 90.00
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_cell_length_c                   25.8621(9)
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_cell_measurement_temperature    90(2)
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_cell_measurement_theta_min      2.95
_cell_volume                     2619.41(16)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
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_diffrn_reflns_av_R_equivalents  0.0302
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51763
_diffrn_reflns_theta_full        34.29
_diffrn_reflns_theta_max         34.29
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4231
_reflns_number_total             5226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060657asi20060428_034049.cif
_cod_data_source_block           sad
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1505989