Formation of Cyclohepta[b]indole Scaffolds via Heck Cyclization: A Strategy for Structural Analogues of Ervatamine Group of Indole Alkaloid.
Goswami, Progyashree; Borah, Arun Jyoti; Phukan, Prodeep; The Journal of organic chemistry 80 (2014) 438–; doi:10.1021/jo502443a

data_4030287
_publ_section_title
;
 Formation of Cyclohepta[b]indole Scaffolds via Heck Cyclization: A
 Strategy for Structural Analogues of Ervatamine Group of Indole Alkaloid.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              438
_journal_paper_doi               10.1021/jo502443a
_journal_volume                  80
_journal_year                    2014
_chemical_formula_sum            'C24 H23 Br2 N O3'
_chemical_formula_weight         533.25
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_cell_formula_units_Z            4
_cell_length_a                   13.2694(7)
_cell_length_b                   11.5931(6)
_cell_length_c                   15.3462(8)
_cell_measurement_reflns_used    8630
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.39
_cell_volume                     2244.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20103
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  0.6694
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.411
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0490
_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^)+(0.1159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                4181
_reflns_number_total             5539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502443a_si_003.cif
_cod_data_source_block           bs_pink216boc_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030286--4030288.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4030287