Correlation of structural and physico-chemical parameters with the bioactivity of alkylated derivatives of indole-3-acetic acid, a phytohormone (auxin)
Nigović, Biljana; Antolić, Snježana; Kojić-Prodić, Biserka; Kiralj, Rudolf; Magnus, Volker; Salopek, Branka; Acta Crystallographica Section B 56 (2000) 94–111; doi:10.1107/S0108768199006199

data_2101960
_publ_section_title
;
 Correlation of structural and physico-chemical parameters with the
 bioactivity of alkylated derivatives of indole-3-acetic acid, a
 phytohormone (auxin)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              94
_journal_page_last               111
_journal_paper_doi               10.1107/S0108768199006199
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' C11 H11 N O2'
_chemical_formula_sum            'C11 H11 N O2'
_chemical_formula_weight         189.21
_chemical_name_systematic
;
 6-Methyl-indole-3-acetic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.2160(10)
_cell_length_b                   38.6270(10)
_cell_length_c                   8.0310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     1928.3(4)
_computing_cell_refinement
'CAD4 (Enraf Nonius 1988) software <CELDIM> routine'
_computing_data_collection       'CAD4 (Enraf Nonius 1988) software'
_computing_data_reduction        'SDP (Frenz, 1982)'
_computing_molecular_graphics
;
PLATON93 (Spek, 1982, 1990) & ORTEP (Johnson, 1965), PLUTON93 (Spek 1991)
;
_computing_publication_material  'PLATON93 (Spek 1982, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick,1985, 1990)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .050
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2040
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 87
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .16
_refine_diff_density_min         -.19
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   .99
_refine_ls_hydrogen_treatment
;
all H-atom parameters refined, except  H101, H102, H103
parameters constrained, H1 normalized, H81, H82 riding
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     158
_refine_ls_number_reflns         970
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .05
_refine_ls_shift/esd_mean        .05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.7308/[\s^2^(Fo)+0.000000(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          970
_reflns_number_total             1398
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha0181.cif
_cod_data_source_block           6-Me-IAA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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:

'_refine_ls_weighting_scheme' value 'calc w =
3.7308/[\s^2^(Fo)+0.000000(Fo^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.7308/[\s^2^(Fo)+0.000000(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1928.29(18)
_cod_original_formula_sum        ' C11 H11 N O2'
_cod_database_code               2101960