1<i>H</i>-Indole-3-propionic Acid
Okabe, Nobuo; Adachi, Yukari; Acta Crystallographica Section C 54 (1998) 386–387; doi:10.1107/S010827019701593X

data_2007080
_publ_contact_author
; Nobuo Okabe
Faculty of Pharmaceutical Sciences
Kinki University
Kowakae 3-4-1
Higashiosaka
Osaka 577
Japan
;
_publ_section_title
;
 1<i>H</i>-Indole-3-propionic Acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               387
_journal_paper_doi               10.1107/S010827019701593X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H11 N O2'
_chemical_formula_sum            'C11 H11 N O2'
_chemical_formula_weight         189.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography Vol.IV'
_cell_angle_alpha                90
_cell_angle_beta                 94.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.346(3)
_cell_length_b                   5.244(3)
_cell_length_c                   14.362(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      20.89
_cell_volume                     926.6(6)
_computing_cell_refinement
; MSC/AFC Diffractometer Control Software(Molecular Structure
Corporation, 1988)
;
_computing_data_collection
'MSC/AFC Diffractometer Control Software(Molecular Structure Corporation, 1988'
_computing_data_reduction
; TEXSAN. TEXRAY Structure Analysis Package (Molecular Srtucture
Corporation, 1985)
;
_computing_molecular_graphics    'ORTEPII(Johnson, 1976)'
_computing_structure_refinement
; TEXSAN. TEXRAY Structure Analysis Package (Molecular Structure
Corporation, 1985)
;
_computing_structure_solution
'MITHRIL (Gilmore, 1984) & DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2456
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pillar
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    ' refined isotropically'
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1561
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          1561
_reflns_number_total             2353
_reflns_observed_criterion       I>1.50\s(I)
_cod_data_source_file            fr1089.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        926.6(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007080