7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama; IUCrData 3 (2018) x180090–; doi:10.1107/S2414314618000901

data_1548831
_publ_section_title
;
 7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
;
_journal_coeditor_code           BH4032
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180090
_journal_paper_doi               10.1107/S2414314618000901
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H24 O2'
_chemical_formula_moiety         'C19 H24 O2'
_chemical_formula_sum            'C19 H24 O2'
_chemical_formula_weight         284.38
_chemical_melting_point_gt       395
_chemical_melting_point_lt       397
_chemical_name_systematic
7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_cell_angle_alpha                114.539(4)
_cell_angle_beta                 91.465(3)
_cell_angle_gamma                93.401(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3600(2)
_cell_length_b                   11.0807(4)
_cell_length_c                   11.5351(4)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1930
_cell_measurement_theta_min      1.9260
_cell_volume                     737.06(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_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
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Rigaku Saturn724+'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0532P)^2^+0.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2255
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4032sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        737.07(5)
_cod_database_code               1548831
_cod_database_fobs_code          1548831