3-Cyclopropyl-3-(<i>cis</i>-1-cyclopropyl-2-phenylcyclopropyl)-1-phenylcyclopropene
Yufit, Dmitrii S.; Kozhushkov, Sergei I.; von Seebach, Malte; Howard, Judith A. K.; de Meijere, Armin; Acta Crystallographica Section E 59 (2003) o1167–o1169; doi:10.1107/S1600536803015599

data_2202635
_publ_section_title
3-Cyclopropyl-3-(<i>cis</i>-1-cyclopropyl-2-phenylcyclopropyl)-1-phenylcyclopropene
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1167
_journal_page_last               o1169
_journal_paper_doi               10.1107/S1600536803015599
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C24 H24'
_chemical_formula_moiety         'C24 H24'
_chemical_formula_sum            'C24 H24'
_chemical_formula_weight         312.43
_chemical_melting_point          74.0(10)
_chemical_name_systematic
;
3-Cyclopropyl-3-(cis-1-cyclopropyl-2-phenylcyclopropyl)-1-phenylcyclopropene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5291(2)
_cell_length_b                   15.6301(4)
_cell_length_c                   13.6004(4)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.4
_cell_volume                     1797.31(8)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       \w
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21455
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0481
_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^)+(0.045P)^2^+0.45P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3547
_reflns_number_total             5105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6047.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '73-75' was changed to '74.0(10)' -
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '73-75' was changed to '74.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202635
_cod_database_fobs_code          2202635