Crystal structure and features of 3',8-di-benzyl-idene-4a,5,6,7,8,8a-hexa-hydro-2'<i>H</i>-spiro-[chromene-2,1'-cyclo-hexa-n]-2'-one.
Anis'kov, Alexander; Grinev, Vyacheslav; Klochkova, Irina; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1622–1625; doi:10.1107/S2056989017014165

data_2311456
_publ_section_title
;
 Crystal structure and features of
 3',8-di-benzyl-idene-4a,5,6,7,8,8a-hexa-hydro-2'<i>H</i>-spiro-[chromene-2,1'-cyclo-hexa-n]-2'-one.
;
_journal_coeditor_code           RK2438
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1622
_journal_page_last               1625
_journal_paper_doi               10.1107/S2056989017014165
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C28 H28 O2'
_chemical_formula_moiety         'C28 H28 O2'
_chemical_formula_sum            'C28 H28 O2'
_chemical_formula_weight         396.50
_chemical_melting_point_gt       413
_chemical_melting_point_lt       414
_chemical_name_systematic
3',8-Dibenzylidene-4a,5,6,7,8,8a-hexahydro-2'<i>H</i>-spiro[chromene-2,1'-cyclohexan]-2'-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5797(7)
_cell_length_b                   14.7450(13)
_cell_length_c                   16.7720(14)
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.495
_cell_measurement_theta_min      2.43
_cell_volume                     2121.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23380
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.839
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0522P)^2^+1.0029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                4907
_reflns_number_total             6113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rk2438sup1.cif
_cod_data_source_block           I
_cod_database_code               2311456
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              48432
_shelx_res_checksum              63651