Concise assembly of the polycyclic frameworks associated with the hapalindole and fischerindole alkaloids.
Banwell, Martin G.; Ma, Xinghua; Taylor, Rebecca M.; Willis, Anthony C.; Organic letters 8 (2006) 4959–4961; doi:10.1021/ol062020x

data_1506244
_publ_section_title
;
 Concise assembly of the polycyclic frameworks associated with the
 hapalindole and fischerindole alkaloids.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4959
_journal_page_last               4961
_journal_paper_doi               10.1021/ol062020x
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        local
_chemical_formula_moiety         'C18 H23 N'
_chemical_formula_sum            'C18 H23 N'
_chemical_formula_weight         253.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-01-10
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-01-11 - Report on C18 H23 N
              by Anthony C. Willis
              for  Xinghua Ma and Martin Banwell

2006-01-11 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                95.4430(18)
_cell_angle_beta                 97.0565(18)
_cell_angle_gamma                103.8689(14)
_cell_formula_units_Z            4
_cell_length_a                   7.7435(3)
_cell_length_b                   10.6570(3)
_cell_length_c                   18.3316(4)
_cell_measurement_reflns_used    19380
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1445.36(8)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19012
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005759
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
  Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
  where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
  Method = Robust Weighting (Prince, 1982)
  W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
  A~i~ are:
  1.57 0.708 1.15
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0627
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0548
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3516
_reflns_number_total             5101
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.72
_oxford_diffrn_Wilson_scale      0.58
_oxford_refine_ls_scale          1.389(3)
_oxford_structure_analysis_title '1101234 ban0602'
_cod_data_source_file            ol062020xsi20060817_021412.cif
_cod_data_source_block           ban0602
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1506244