Asymmetric synthesis of the northern segment of ephedradine C
Russell, Michael G. N.; Baker, Raymond; Ball, Richard G.; Thomas, Steven R.; Tsou, Nancy N.; Castro, José L.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 893–; doi:10.1039/a909816j

data_7213235
_publ_section_title
;
 Asymmetric synthesis of the northern segment of ephedradine C
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              893
_journal_paper_doi               10.1039/a909816j
_journal_year                    2000
_chemical_formula_moiety         'C18 H17 Br1 O5'
_chemical_formula_sum            'C18 H17 Br O5'
_chemical_formula_weight         393.242
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             1999-09-17
_audit_creation_method           'cif4actac using rusm095a.cif'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.094(2)
_cell_length_b                   28.750(2)
_cell_length_c                   5.363(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.76
_cell_measurement_theta_min      38.53
_cell_volume                     1710.5(10)
_computing_cell_refinement       'Molecular Structure Corp. AFC5 software'
_computing_data_collection       'Molecular Structure Corp. AFC5 software'
_computing_data_reduction        'locally developed software'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) & PLUTO (Motherwell and Clegg)'
_computing_publication_material  'locally developed software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 199?)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Rigaku AFC5 diffractometer'
_diffrn_measurement_method       'theta/2theta scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541838
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_diffrn_reflns_limit_h_max       14
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_diffrn_standards_decay_%        -3.(2)
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.50
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       'elongated rod'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42(9)
_refine_diff_density_min         -.41(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3219
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          -.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
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_cod_original_cell_volume        1711.(1)
_cod_original_formula_sum        'C18 H17 Br1 O5'
_cod_database_code               7213235