Two 3-substituted 5-nitroindoles
Garcia, J. Gabriel; Billodeaux, Damon R.; Fronczek, Frank R.; Acta Crystallographica Section C 55 (1999) IUC9900007–; doi:10.1107/S0108270199099783

data_2008183
_publ_section_title
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 Two 3-substituted 5-nitroindoles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900007
_journal_paper_doi               10.1107/S0108270199099783
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C11 H11 Br N2 O2'
_chemical_formula_moiety         'C11 H11 Br N2 O2'
_chemical_formula_sum            'C11 H11 Br N2 O2'
_chemical_formula_weight         283.1
_chemical_name_systematic
;
3-(3-bromopropyl)-5-nitro-1H-indole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.983(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2326(3)
_cell_length_b                   16.766(2)
_cell_length_c                   6.6130(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      43
_cell_measurement_theta_min      33
_cell_volume                     554.86(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_in_MolEN
_computing_structure_refinement  LSFM_in_MolEN
_computing_structure_solution    direct_methods_(SIR;_Burla_et_al.,_1989)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Enraf_Nonius_CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4694
_diffrn_reflns_theta_max         76
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.98
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   \y_scans_(North_et_al.,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details
;
Refinement of the antipodal structure under identical circumstances yielded
R = 0.040, wR = 0.055, S = 3.056.
;
_refine_ls_extinction_coef       1.39E-5(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.978
_refine_ls_hydrogen_treatment    refined_isotropically
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2312
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2312
_reflns_number_total             2314
_reflns_observed_criterion       I>0
_cod_data_source_file            qa0079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        554.90(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008183