Allylic halogenation of unsaturated amino acidsElectronic supplementary information (ESI) available: synthesis and characterisation of compounds 14?20 and 24?26. See http://www.rsc.org/suppdata/ob/b3/b303719c/
Easton, Christopher J.; Edwards, Alison J.; McNabb, Stephen B.; Merrett, Martin C.; O'Connell, Jenny L.; Simpson, Gregory W.; Simpson, Jamie S.; Willis, Anthony C.; Organic & Biomolecular Chemistry 1 (2003) 2492–; doi:10.1039/b303719c

data_7151466
_publ_section_title
;
 Allylic halogenation of unsaturated amino acidsElectronic
 supplementary information (ESI) available: synthesis and
 characterisation of compounds 14?20 and 24?26. See
 http://www.rsc.org/suppdata/ob/b3/b303719c/
;
_journal_issue                   14
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2492
_journal_paper_doi               10.1039/b303719c
_journal_volume                  1
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C14 H11 Cl2 N O4 '
_chemical_formula_sum            'C14 H11 Cl2 N O4'
_chemical_formula_weight         328.151
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-20-03
_audit_creation_method           'maXus + CRYSTALS_ver_12-03-99'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.317(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4491(5)
_cell_length_b                   13.6937(10)
_cell_length_c                   13.8646(10)
_cell_measurement_reflns_used    70015
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.910
_cell_volume                     1413.90(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001) + maXus(Mackay et al., 1999)

;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001) + maXus(Mackay et al., 1999)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.02777
_diffrn_orient_matrix_UB_12      0.09178
_diffrn_orient_matrix_UB_13      -0.09401
_diffrn_orient_matrix_UB_21      0.06805
_diffrn_orient_matrix_UB_22      -0.02598
_diffrn_orient_matrix_UB_23      -0.00526
_diffrn_orient_matrix_UB_31      -0.02117
_diffrn_orient_matrix_UB_32      -0.04484
_diffrn_orient_matrix_UB_33      -0.05240
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.210
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14725
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1444
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
0.767     1.57    -.324
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0944
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         1.86
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1444
_reflns_number_total             2483
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b303719c.txt
_cod_data_source_block           CESM13z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1413.9(2)
_cod_original_sg_symbol_H-M      'P 21/a        '
_cod_original_formula_sum        'C14 H11 Cl2 N O4 '
_cod_database_code               7151466