Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
Kotha, Sambasivarao; Gunta, Rama; Cheekatla, Subba Rao; Mhatre, Darshan S.; IUCrData 3 (2018) x181590–; doi:10.1107/S2414314618015900

data_1550294
_publ_section_title
;
 Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
;
_journal_coeditor_code           BX4013
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181590
_journal_paper_doi               10.1107/S2414314618015900
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H22 O2'
_chemical_formula_moiety         'C19 H22 O2'
_chemical_formula_sum            'C19 H22 O2'
_chemical_formula_weight         282.36
_chemical_melting_point_gt       409
_chemical_melting_point_lt       411
_chemical_name_systematic
Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.680(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8650(8)
_cell_length_b                   14.3936(9)
_cell_length_c                   9.8008(8)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9620
_cell_measurement_theta_min      2.4490
_cell_volume                     1424.3(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4407
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0668P)^2^+0.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1877
_reflns_number_total             2470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4013sup1.cif
_cod_data_source_block           I
_cod_database_code               1550294
_cod_database_fobs_code          1550294
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              92531
_shelx_res_checksum              48096