Synthesis and Characterization of a New Benzofulvene Polymer Showing a Thermoreversible Polymerization Behavior
Andrea Cappelli; Gal.la Pericot Mohr; Maurizio Anzini; Salvatore Vomero; Alessandro Donati; Mario Casolaro; Raniero Mendichi; Gianluca Giorgi; Francesco Makovec; Journal of Organic Chemistry 68 (2003) 9473–9476; doi:10.1021/jo035104h

data_4022553
_publ_contact_author_address
; Dipartimento Farmaco Chimico Tecnologico,
  Universit\`a degli Studi di Siena
  Via Aldo Moro
  I-53100 Siena
  Italy
;
_publ_contact_author_email       cappelli@unisi.it
_publ_contact_author_fax         '+39 0577 234333'
_publ_contact_author_name        'Andrea Cappelli'
_publ_contact_author_phone       '+39 0577 234230'
_publ_section_title
;
 Synthesis and Characterization of a New Benzofulvene Polymer
 Showing a Thermoreversible Polymerization Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9473
_journal_page_last               9476
_journal_paper_doi               10.1021/jo035104h
_journal_volume                  68
_journal_year                    2003
_chemical_formula_sum            'C21 H20 O2'
_chemical_formula_weight         304.37
_chemical_melting_point          64
_chemical_name_systematic
;
2-Ethoxycarbonyl-3-(4-methylphenyl)-1H-indene-1-spirocyclopropane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-01-31T17:19:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.395(4)
_cell_length_b                   5.9840(10)
_cell_length_c                   16.147(2)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.819
_cell_measurement_theta_min      10.256
_cell_volume                     3420.0(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4171
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        1.16
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.2639
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.18
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.5695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1697
_reflns_number_total             3358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo035104hrom20030728_022542_1.cif
_cod_data_source_block           vc663psi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022553