Convergent synthesis and preliminary biological evaluation of (±)-B-norrhazinal †
Banwell, Martin; Edwards, Alison; Smith, Jason; Hamel, Ernest; Verdier-Pinard, Pascal; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1497–; doi:10.1039/b001731k

data_7213301
_publ_section_title
;
 Convergent synthesis and preliminary biological evaluation of
 (+-)-B-norrhazinal&#x200A;&#x2020;
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1497
_journal_paper_doi               10.1039/b001731k
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C19 H20 N2 O2 '
_chemical_formula_sum            'C19 H20 N2 O2'
_chemical_formula_weight         308.381
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 99.651(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.040(1)
_cell_length_b                   12.331(1)
_cell_length_c                   12.675(1)
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.910
_cell_volume                     1547.0(2)
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '2o omega frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5401
_diffrn_reflns_theta_max         26.01
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.393
_refine_ls_goodness_of_fit_gt    1.150
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1610
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.051
_reflns_d_resolution_high        0.64
_reflns_d_resolution_low         1.87
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                1610
_reflns_number_total             3045
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b001731ksup1.cif
_cod_data_source_block           global
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1547.0(3)
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_original_formula_sum        'C19 H20 N2 O2 '
_cod_database_code               7213301