Claisen rearrangements of equilibrating allylic azides.
Craig, Donald; Harvey, John W.; O'Brien, Alexander G; White, Andrew J. P.; Organic & biomolecular chemistry 9 (2011) 7057–7061; doi:10.1039/c1ob05972f

data_7152014
_publ_section_title
;
 Claisen rearrangements of equilibrating allylic azides.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7057
_journal_page_last               7061
_journal_paper_doi               10.1039/c1ob05972f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C17 H25 N3 O2 S'
_chemical_formula_sum            'C17 H25 N3 O2 S'
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_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
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_cell_length_b                   8.0007(2)
_cell_length_c                   41.2338(12)
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_cell_measurement_theta_max      31.5858
_cell_measurement_theta_min      3.8494
_cell_volume                     1809.17(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            22930
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.68
_diffrn_reflns_theta_min         3.91
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_exptl_absorpt_coefficient_mu    0.192
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+5.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2018
_reflns_number_gt                4035
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05972f.txt
_cod_data_source_block           syn-15a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7152014