<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>-[4-(1<i>H</i>-indol-3-yl)butanoyl]urea
Basu, Sharmila; Ghosh, Soumen; Ghosh, Somnath; Helliwell, Madeleine; Mukherjee, Alok K.; Acta Crystallographica Section C 64 (2008) o595–o598; doi:10.1107/S0108270108031740

data_2016844
_publ_section_title
<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>-[4-(1<i>H</i>-indol-3-yl)butanoyl]urea
_journal_coeditor_code           SK3261
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o595
_journal_page_last               o598
_journal_paper_doi               10.1107/S0108270108031740
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H35 N3 O2'
_chemical_formula_moiety         'C25 H35 N3 O2'
_chemical_formula_sum            'C25 H35 N3 O2'
_chemical_formula_weight         409.56
_chemical_melting_point          413
_chemical_name_common            'indole urea'
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Dicyclohexyl-<i>N</i>-[4-(1H-indol-3-yl)butanoyl]urea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.331(2)
_cell_angle_beta                 86.7520(10)
_cell_angle_gamma                72.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4655(7)
_cell_length_b                   11.5938(9)
_cell_length_c                   13.0982(11)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.53
_cell_volume                     1135.83(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), CAMERON (Watkin <i>et al.</i>,
1993) and DIAMOND
(Bergerhoff, 1996)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5965
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3297
_reflns_number_total             3945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3261.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016844
_cod_database_fobs_code          2016844