N,N'-Dicyclohexyl-N-[(1RS,2RS,6SR)-4-(4-methoxyphenyl)-2,6-dimethyl-3- cyclohexene-1-carbonyl]urea: an unusual crystalline enantiomeric pairing
Xie, Songwen; Meyers, Cal Y.; Robinson, Paul D.; Acta Crystallographica, Section E 60 (2004) o1361–o1363; doi:10.1107/S1600536804016800

data_2204040
_publ_section_title
;
N,N'-Dicyclohexyl-N-[(1RS,2RS,6SR)-4-(4-methoxyphenyl)-2,6-dimethyl-3-
cyclohexene-1-carbonyl]urea: an unusual crystalline enantiomeric pairing
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1361
_journal_page_last               o1363
_journal_paper_doi               10.1107/S1600536804016800
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C29 H42 N2 O3'
_chemical_formula_moiety         'C29 H42 N2 O3'
_chemical_formula_sum            'C29 H42 N2 O3'
_chemical_formula_weight         466.65
_chemical_melting_point          .534E-305
_chemical_name_systematic
;
N,N'-Dicyclohexyl-N-[(1RS,2RS,6SR)-4-(4-methoxyphenyl)-2,6-dimethyl-3-
cyclohexene-1-carbonyl]urea
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0059(3)
_cell_length_b                   10.4719(2)
_cell_length_c                   16.9266(3)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.3
_cell_volume                     2654.76(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
TEXSAN, SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement
;
LS in TEXSAN (Molecular Structure Corporation, 1997) and SHELXL97 (Sheldrick,
1997)
;
_computing_structure_solution    'SIR92 (Burla et al., 1989)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1585P)^2^+0.2847P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.212
_refine_ls_wR_factor_ref         0.232
_reflns_number_gt                3507
_reflns_number_total             4675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6067.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204040