On the stability of 2-aminoselenophene-3-carboxylates: potential dual-acting selenium-containing allosteric enhancers of A1 adenosine receptor binding.
Aumann, Kylee M.; Scammells, Peter J.; White, Jonathan M.; Schiesser, Carl H.; Organic & biomolecular chemistry 5 (2007) 1276–1281; doi:10.1039/B700812K

data_7151098
_publ_section_title
;
 On the stability of 2-aminoselenophene-3-carboxylates: potential
 dual-acting selenium-containing allosteric enhancers of A1 adenosine
 receptor binding.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1276
_journal_page_last               1281
_journal_paper_doi               10.1039/B700812K
_journal_volume                  5
_journal_year                    2007
_chemical_formula_sum            'C18 H19 N O3 Se'
_chemical_formula_weight         376.30
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0161(9)
_cell_length_b                   10.6336(13)
_cell_length_c                   18.746(2)
_cell_measurement_reflns_used    4731
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.55
_cell_volume                     1594.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.18
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_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             768
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_refine_ls_R_factor_all          0.0357
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3177
_reflns_number_total             3629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700812K.txt
_cod_data_source_block           jmwka1lt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7151098