1,3-Bis(propan-2-yl)naphthalene
Schröder, Bernd; Gomes, Ligia Rebelo; Low, John Nicolson; Acta Crystallographica Section E 67 (2011) o3334–; doi:10.1107/S1600536811047854

data_2232720
_publ_section_title
;
 1,3-Bis(propan-2-yl)naphthalene
;
_journal_coeditor_code           HB6496
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3334
_journal_paper_doi               10.1107/S1600536811047854
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H20'
_chemical_formula_moiety         'C16 H20'
_chemical_formula_sum            'C16 H20'
_chemical_formula_weight         212.32
_chemical_name_common            1,3-diisopropyl-naphthalene
_chemical_name_systematic
;
1,3-Bis(propan-2-yl)naphthalene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1044(12)
_cell_length_b                   8.2099(5)
_cell_length_c                   19.0303(13)
_cell_measurement_reflns_used    421
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      3.9
_cell_volume                     2516.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12847
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0398P)^2^+0.9272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2240
_reflns_number_total             2751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6496.cif
_cod_data_source_block           I
_cod_database_code               2232720
_cod_database_fobs_code          2232720