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_2008184
_publ_section_title
;
 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 H12 N2 O3'
_chemical_formula_moiety         'C11 H12 N2 O3'
_chemical_formula_sum            'C11 H12 N2 O3'
_chemical_formula_weight         220.2
_chemical_name_systematic
;
3-(3-hydroxypropyl)-5-nitro-1H-indole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.489(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3272(7)
_cell_length_b                   13.9620(10)
_cell_length_c                   7.4435(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      47
_cell_measurement_theta_min      33
_cell_volume                     1058.58(14)
_computing_cell_refinement       CAD-4_Software
_computing_data_collection       CAD-4_Software_(Enraf-Nonius,_1994)
_computing_data_reduction        PROCESS_in_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_in_MolEN
_computing_structure_refinement  LSFM_in_MolEN
_computing_structure_solution    DIRDIF_(Beurskens,_1984)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       Enraf_Nonius_CAD4
_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  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2397
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_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   \y_scans_(North_et_al.,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       3.3E-6(3)
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_refine_ls_goodness_of_fit_obs   1.848
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_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.003
_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_all         0.056
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1946
_reflns_number_total             2171
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            qa0079.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_original_cell_volume        1058.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008184