A novel class of fused heterocycles, benzo[<i>b</i>]furo[2,3-<i>c</i>]pyrroles
Trujillo, Hernando A.; Simon, Wendy M.; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section C 56 (2000) 386–388; doi:10.1107/S0108270199016492

data_2010715
_publ_section_title
;
 A novel class of fused heterocycles,
 benzo[<i>b</i>]furo[2,3-<i>c</i>]pyrroles
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               388
_journal_paper_doi               10.1107/S0108270199016492
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C24 H19 N O'
_chemical_formula_sum            'C24 H19 N O'
_chemical_formula_weight         337.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.890(10)
_cell_angle_beta                 107.060(10)
_cell_angle_gamma                69.470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9560(10)
_cell_length_b                   11.329(2)
_cell_length_c                   8.939(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      10.6
_cell_volume                     870.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SIR97 (Altomare et al., 1997) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .088
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4223
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .987
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             356.00
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .24
_refine_diff_density_min         -.23
_refine_ls_extinction_coef       '2.06(7) \\times 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .172
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .050
_refine_ls_shift/su_mean         .010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .150
_refine_ls_wR_factor_ref         .197
_reflns_number_gt                1789
_reflns_number_total             3991
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1233.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flag' value 'C' changed to 'c' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_calc_flag' value 'C' changed to 'c' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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_cell_volume        870.3(3)
_cod_database_code               2010715