#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020031
loop_
_publ_author_name
'Lodovico Lunazzi'
'Andrea Mazzanti'
'Mirko Minzoni'
_publ_section_title
;
Stereomutations of two-Bladed Propeller Derivatives:
ortho-Substituted Diaryl-Ethylene and Diaryl-Ketone.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              456
_journal_page_last               462
_journal_paper_doi               10.1021/jo0483926
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H24'
_chemical_formula_sum            'C20 H24'
_chemical_formula_weight         264.39
_chemical_melting_point          63
_chemical_name_systematic
;
 1-isopropyl-2-[1-(2-isopropylphenyl)vinyl]benzene
;
_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
_cell_angle_alpha                84.950(4)
_cell_angle_beta                 79.407(4)
_cell_angle_gamma                66.465(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2604(15)
_cell_length_b                   8.8032(16)
_cell_length_c                   12.583(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     824.5(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            10653
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0637
_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/[σ²(Fo²)+(0.0944P)²+0.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                3341
_reflns_number_total             4792
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4020031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0423(2) 0.23156(18) 0.77168(13) 0.0461(3) Uani 1 1 d . . .
C2 C 0.0598(2) 0.2108(2) 0.85343(13) 0.0486(4) Uani 1 1 d . . .
C3 C -0.0210(3) 0.3089(2) 0.94465(16) 0.0646(5) Uani 1 1 d . . .
H3 H 0.0451 0.2974 0.9994 0.078 Uiso 1 1 calc R . .
C4 C -0.1953(3) 0.4224(3) 0.95626(18) 0.0753(6) Uani 1 1 d . . .
H4 H -0.2455 0.4854 1.0184 0.090 Uiso 1 1 calc R . .
C5 C -0.2950(3) 0.4425(2) 0.8766(2) 0.0754(6) Uani 1 1 d . . .
H5 H -0.4131 0.5188 0.8844 0.091 Uiso 1 1 calc R . .
C6 C -0.2187(2) 0.3484(2) 0.78439(17) 0.0624(5) Uani 1 1 d . . .
H6 H -0.2861 0.3631 0.7298 0.075 Uiso 1 1 calc R . .
C7 C 0.2523(2) 0.0879(2) 0.84363(14) 0.0554(4) Uani 1 1 d . . .
H7 H 0.2877 0.0453 0.7699 0.066 Uiso 1 1 calc R . .
C8 C 0.3781(3) 0.1705(4) 0.8578(3) 0.0932(8) Uani 1 1 d . . .
H8A H 0.3631 0.2619 0.8076 0.140 Uiso 1 1 calc R . .
H8B H 0.4996 0.0915 0.8445 0.140 Uiso 1 1 calc R . .
H8C H 0.3505 0.2101 0.9303 0.140 Uiso 1 1 calc R . .
C9 C 0.2710(4) -0.0586(3) 0.9197(2) 0.0974(8) Uani 1 1 d . . .
H9A H 0.3933 -0.1364 0.9093 0.146 Uiso 1 1 calc R . .
H9B H 0.1957 -0.1111 0.9050 0.146 Uiso 1 1 calc R . .
H9C H 0.2358 -0.0214 0.9930 0.146 Uiso 1 1 calc R . .
C10 C 0.02917(19) 0.13079(18) 0.67131(12) 0.0431(3) Uani 1 1 d . . .
C11 C 0.0429(2) 0.2033(2) 0.57479(14) 0.0566(4) Uani 1 1 d . . .
H11A H 0.0080 0.3177 0.5693 0.068 Uiso 1 1 calc R . .
H11B H 0.0875 0.1397 0.5128 0.068 Uiso 1 1 calc R . .
C1A C 0.0620(2) -0.04912(18) 0.68401(11) 0.0437(3) Uani 1 1 d . . .
C2A C 0.2173(2) -0.17754(19) 0.63714(13) 0.0501(4) Uani 1 1 d . . .
C3A C 0.2235(3) -0.3396(2) 0.65287(19) 0.0729(6) Uani 1 1 d . . .
H3A H 0.3259 -0.4270 0.6227 0.088 Uiso 1 1 calc R . .
C4A C 0.0833(4) -0.3735(3) 0.7115(2) 0.0833(7) Uani 1 1 d . . .
H4A H 0.0908 -0.4821 0.7192 0.100 Uiso 1 1 calc R . .
C5A C -0.0670(3) -0.2470(3) 0.75822(17) 0.0723(6) Uani 1 1 d . . .
H5A H -0.1620 -0.2690 0.7981 0.087 Uiso 1 1 calc R . .
C6A C -0.0767(3) -0.0871(2) 0.74593(14) 0.0571(4) Uani 1 1 d . . .
H6A H -0.1779 -0.0020 0.7796 0.069 Uiso 1 1 calc R . .
C7A C 0.3797(2) -0.1520(2) 0.57358(15) 0.0554(4) Uani 1 1 d . . .
H7A H 0.3579 -0.0347 0.5782 0.067 Uiso 1 1 calc R . .
C8A C 0.4066(3) -0.1913(3) 0.45385(17) 0.0759(6) Uani 1 1 d . . .
H8A1 H 0.5139 -0.1803 0.4168 0.114 Uiso 1 1 calc R . .
H8A2 H 0.3061 -0.1156 0.4225 0.114 Uiso 1 1 calc R . .
H8A3 H 0.4168 -0.3027 0.4473 0.114 Uiso 1 1 calc R . .
C9A C 0.5494(3) -0.2536(3) 0.6209(2) 0.0849(7) Uani 1 1 d . . .
H9A1 H 0.6437 -0.2192 0.5875 0.127 Uiso 1 1 calc R . .
H9A2 H 0.5842 -0.3690 0.6075 0.127 Uiso 1 1 calc R . .
H9A3 H 0.5269 -0.2365 0.6974 0.127 Uiso 1 1 calc R . .
