Initial Structural Studies of Charged Receptors That Bind to Inorganic Phosphate Anion and to an Anionic Phospholipid Found in Bacterial Membranes
Manjula B. Koralegedara; Hong W. Aw; Dennis H. Burns; Journal of Organic Chemistry 76 (2011) 1930–1933; doi:10.1021/jo102383j

data_4026124
_publ_section_title
;
 Initial Structural Studies of Charged Receptors That Bind to Inorganic
 Phosphate Anion and to an Anionic Phospholipid Found in Bacterial
 Membranes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1930
_journal_page_last               1933
_journal_paper_doi               10.1021/jo102383j
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C27 H42 Cl3 N2 O10 P2 S'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 130.712(5)
_cell_angle_gamma                90.00
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_cell_length_a                   30.780(3)
_cell_length_b                   12.9394(13)
_cell_length_c                   23.090(4)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      3.06
_cell_volume                     6970.7(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             3160
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.821
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6829
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+43.1833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2482
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo102383j_si_002.cif
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_cod_database_code               4026124