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_7151465
_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
;
?
;
_chemical_formula_moiety         ' C14 H11 N O4 '
_chemical_formula_sum            'C14 H11 N O4'
_chemical_formula_weight         257.24
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-15-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-03-14 - Report on C14 H11 N O4
by Anthony C. Willis
for Stephen B. McNabb and Christopher J. Easton
2002-03-14 - passes checkcif tests with minor warnings
2002-03-15 - make both molecules (as presented) same hand
2002-03-19 - checkcif run again
;
_cell_angle_alpha                91.151(1)
_cell_angle_beta                 94.660(1)
_cell_angle_gamma                90.007(2)
_cell_formula_units_Z            4
_cell_length_a                   7.0050(2)
_cell_length_b                   12.8848(4)
_cell_length_c                   13.7023(5)
_cell_measurement_reflns_used    17604
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1232.40(7)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
teXsan (MSC, 1992-1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27671
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             536.301
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0651
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2685
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001128
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
0.400    0.218    0.136
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0507
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2685
_reflns_number_total             5653
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b303719c.txt
_cod_data_source_block           sbm10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C14 H11 N O4 '
_cod_database_code               7151465