Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione
Kotha, Sambasivarao; Bandi, Vijayalakshmi; Gunta, Rama; Gaddamedi, Sreevani; IUCrData 1 (2016) x161173–; doi:10.1107/S2414314616011731

data_1543736
_publ_section_title
;
 Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161173
_journal_paper_doi               10.1107/S2414314616011731
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H16 O2'
_chemical_formula_moiety         'C15 H16 O2'
_chemical_formula_sum            'C15 H16 O2'
_chemical_formula_weight         228.29
_chemical_melting_point_gt       360.1
_chemical_melting_point_lt       362.1
_chemical_name_systematic
;
Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.005(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.199(2)
_cell_length_b                   7.653(2)
_cell_length_c                   8.986(3)
_cell_measurement_reflns_used    1809
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      3.50
_cell_volume                     547.1(3)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5855
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             244.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2877
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1935
_reflns_number_total             2877
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zs4001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1543736
_cod_database_fobs_code          1543736