Synthesis of a Carboxylate Functionalized Bis-Amino Acid Monomer
Sharad Gupta; Christian E. Schafmeister; Journal of Organic Chemistry 74 (2009) 3652–3658; doi:10.1021/jo802679n

data_4024520
_publ_section_title
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Synthesis of a Carboxylate Functionalized Bis-Amino Acid Monomer
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3652
_journal_page_last               3658
_journal_paper_doi               10.1021/jo802679n
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C53 H47 N2 O8'
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_chemical_name_systematic
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 ? 
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   none
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                6340
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802679n_si_002.cif
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_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4024520