O-Capped Heteroadamantyl-Substituted Hydrazines and Their Oxidation Products
Gaoquan Li; Stephen F. Nelsen; Almaz S. Jalilov; Ilia A. Guzei; Journal of Organic Chemistry 75 (2010) 2445–2452; doi:10.1021/jo100294u

data_4025366
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 O-Capped Heteroadamantyl-Substituted Hydrazines and Their Oxidation
 Products
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2445
_journal_page_last               2452
_journal_paper_doi               10.1021/jo100294u
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C15 H17 Br2 N O3 S'
_chemical_formula_sum            'C15 H17 Br2 N O3 S'
_chemical_formula_weight         451.18
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6490(10)
_cell_angle_gamma                90.00
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_cell_length_b                   10.5273(9)
_cell_length_c                   15.7170(13)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9902
_cell_measurement_theta_min      2.3350
_cell_volume                     1610.8(2)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  0.3825
_exptl_absorpt_correction_T_min  0.2093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
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_refine_diff_density_max         1.556
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+1.9236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0684
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo100294u_si_003.cif
_cod_data_source_block           nelsen13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4025366