[(2-{[3',6'-Bis(ethylamino)-2',7'-dimethyl-3-oxospiro[1<i>H</i>-isoindole-1,9'-9<i>H</i>-xanthen]-2-yl}ethyl)aminomethyl]phenol
Li-Zhu Zhang; Xiao-Jun Peng; Shang Gao; Jiang-Li Fan; Acta Crystallographica Section E 64 (2008) o403–o403; doi:10.1107/S1600536807068742

data_2217655
_publ_section_title
'[(2-{[3',6'-Bis(ethylamino)-2',7'-dimethyl-3-oxospiro[1<i>H</i>-isoindole-1,9'-9<i>H</i>-xanthen]-2-yl}ethyl)aminomethyl]phenol'
_journal_coeditor_code           SI2058
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o403
_journal_page_last               o403
_journal_paper_doi               10.1107/S1600536807068742
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C35 H36 N4 O3'
_chemical_formula_moiety         'C35 H36 N4 O3'
_chemical_formula_sum            'C35 H36 N4 O3'
_chemical_formula_weight         560.68
_chemical_name_systematic
9<i>H</i>-xanthen]-2-yl}ethyl)aminomethyl]phenol
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.3210(10)
_cell_angle_beta                 103.173(2)
_cell_angle_gamma                98.337(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6453(5)
_cell_length_b                   11.8588(3)
_cell_length_c                   12.9822(3)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.66
_cell_volume                     1501.21(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0943P)^2^+0.4133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                3667
_reflns_number_total             5018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2058.cif
_cod_data_source_block           I
_cod_original_cell_volume        1501.21(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217655
_cod_database_fobs_code          2217655