Crystal structure of 1,3-dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea
González-Juárez, Edgar; Güizado-Rodríguez, Marisol; Barba, Victor; Tlahuext, Hugo; Acta Crystallographica Section E 71 (2015) o737–o738; doi:10.1107/S2056989015015996

data_2241133
_publ_section_title
;
 Crystal structure of 1,3-dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea
;
_journal_coeditor_code           IS5410
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o737
_journal_page_last               o738
_journal_paper_doi               10.1107/S2056989015015996
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C33 H38 N2 O2'
_chemical_formula_moiety         'C33 H38 N2 O2'
_chemical_formula_sum            'C33 H38 N2 O2'
_chemical_formula_weight         494.65
_chemical_name_systematic
;
1,3-Dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]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                99.541(3)
_cell_angle_beta                 90.315(3)
_cell_angle_gamma                92.191(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0505(15)
_cell_length_b                   10.1845(17)
_cell_length_c                   14.571(2)
_cell_measurement_reflns_used    5456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     1323.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1997),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                3738
_reflns_number_total             4658
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is5410sup1.cif
_cod_data_source_block           I
_cod_database_code               2241133
_cod_database_fobs_code          2241133