3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
Li-Zhu Zhang; Xiao-Jun Peng; Shang Gao; Xiao-Qiang Chen; Acta Crystallographica Section E 63 (2007) o3677–o3677; doi:10.1107/S1600536807037221

data_2215224
_publ_section_title
;
 3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
;
_journal_coeditor_code           NC2050
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3677
_journal_page_last               o3677
_journal_paper_doi               10.1107/S1600536807037221
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C31 H37 N3 O2'
_chemical_formula_moiety         'C31 H37 N3 O2'
_chemical_formula_sum            'C31 H37 N3 O2'
_chemical_formula_weight         483.64
_chemical_melting_point          482
_chemical_name_systematic
;
3',6'-Bis(diethylamino)-2-propylspiro[isoindoline-1,9'-xanthen]-3-one
;
_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                82.838(3)
_cell_angle_beta                 64.605(2)
_cell_angle_gamma                65.588(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1697(4)
_cell_length_b                   11.8605(4)
_cell_length_c                   12.4512(4)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      3.53
_cell_volume                     1354.13(9)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9526
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1086P)^2^+0.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                2963
_reflns_number_total             4699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1354.13(8)
_cod_database_code               2215224
_cod_database_fobs_code          2215224