4,6-Bis{2'-hydroxy-2',3'-dihydrospiro[cyclopropane-1,1'(1<i>H</i>)-inden]-3'-yl}isophthalonitrile
Zhi-Feng Lu; Jian-Hua Xu; Jeannie Bee-Jan Teh; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o1232–o1234; doi:10.1107/S1600536807005004

data_2212697
_publ_section_title
4,6-Bis{2'-hydroxy-2',3'-dihydrospiro[cyclopropane-1,1'(1<i>H</i>)-inden]-3'-yl}isophthalonitrile
_journal_coeditor_code           SJ2217
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1232
_journal_page_last               o1234
_journal_paper_doi               10.1107/S1600536807005004
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H24 N2 O2'
_chemical_formula_moiety         'C30 H24 N2 O2'
_chemical_formula_sum            'C30 H24 N2 O2'
_chemical_formula_weight         444.51
_chemical_name_systematic
;
4,6-Bis{2'-hydroxy-2',3'-dihydrospiro[cyclopropane-1,1'(1H)-inden]-3'-
yl}isophthalonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.018(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1118(3)
_cell_length_b                   15.3821(4)
_cell_length_c                   16.6205(4)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.08
_cell_volume                     2371.42(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Brucker SMART APEXII 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29143
_diffrn_reflns_theta_full        30.17
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0526P)^2^+0.3015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                4359
_reflns_number_total             6979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2217.cif
_cod_data_source_block           I
_cod_original_cell_volume        2371.42(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212697
_cod_database_fobs_code          2212697