3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
Babjaková, Eva; Nečas, Marek; Vícha, Robert; Acta Crystallographica Section E 65 (2009) o1190–; doi:10.1107/S1600536809015888

data_2222121
_publ_section_title
;
 3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
;
_journal_coeditor_code           PV2152
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1190
_journal_paper_doi               10.1107/S1600536809015888
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H32 O2'
_chemical_formula_moiety         'C28 H32 O2'
_chemical_formula_sum            'C28 H32 O2'
_chemical_formula_weight         400.54
_chemical_melting_point          448.0(10)
_chemical_name_systematic
;
3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.691(5)
_cell_length_b                   6.8474(14)
_cell_length_c                   24.465(5)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.08
_cell_volume                     4283.1(15)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2006)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4-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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0809P)^2^+3.6011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2791
_reflns_number_total             3768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222121
_cod_database_fobs_code          2222121