Ethyl 1-(2-cyanoethyl)-3,5-dimethyl-1<i>H</i>-indole-2-carboxylate
T. N. Chandrakantha; Puttaraja; M. K. Kokila; N. C. Shivaprakash; Acta Crystallographica Section C 55 (1999) 990–992; doi:10.1107/S0108270199001973

data_2008552
_publ_section_title
;
 Ethyl 1-(2-cyanoethyl)-3,5-dimethyl-1<i>H</i>-indole-2-carboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               992
_journal_paper_doi               10.1107/S0108270199001973
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H18 N2 O2'
_chemical_formula_structural     'C16 H18 N2 O2'
_chemical_formula_sum            'C16 H18 N2 O2'
_chemical_formula_weight         270.32
_chemical_melting_point          360.15
_chemical_name_common            Indole
_chemical_name_systematic
'Ethyl 1-2'-Cyanoethyl-3,5-Dimethyl-2-Indolecarboxylate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL & Norton Editor'
_cell_angle_alpha                103.410(10)
_cell_angle_beta                 98.85(2)
_cell_angle_gamma                99.51(2)
_cell_formula_units_Z            2
_cell_length_a                   5.925(2)
_cell_length_b                   8.3210(10)
_cell_length_c                   16.126(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      10
_cell_volume                     747.3(3)
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'Pluto & ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2103
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         5.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      1.190
_exptl_crystal_density_method    'flotation in potassium iodide and water'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.160
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_obs          .0636
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1824
_refine_ls_wR_factor_obs         .1476
_reflns_number_observed          1721
_reflns_number_total             2103
_reflns_observed_criterion       F^2^>2\s(F^2^)
_cod_data_source_file            da1055.cif
_cod_data_source_block           md8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_diffrn_ambient_temperature' value '300K' was changed to '300' - the
value should be numeric and without a unit
designator.

'_chemical_melting_point' value '(87+273)' was changed
to '360.15' - it was converted from degrees Celsius(C) to Kelvins(K).

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

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '300K' was changed to '300' - the
value should be numeric and without a unit
designator.

'_chemical_melting_point' value '(87+273)' was changed
to '360.15' - it was converted from degrees Celsius(C) to Kelvins(K).

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 =
1/[\s^2^(Fo^2^)+(0.1048P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1048P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008552