Unprecedented zwitterion in quinonoid chemistryElectronic supplementary information (ESI) available: spectroscopic data for 4 and 6 and an ORTEP view of the structure of 4. See http://www.rsc.org/suppdata/cc/b1/b107828n/.
Siri, Olivier; Braunstein, Pierre; Chemical Communications  (2002) 208–; doi:10.1039/b107828n

data_7114285
_publ_section_title
;
 Unprecedented zwitterion in quinonoid chemistryElectronic supplementary
 information (ESI) available: spectroscopic data for 4 and 6 and an ORTEP
 view of the structure of 4. See
 http://www.rsc.org/suppdata/cc/b1/b107828n/.
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              208
_journal_paper_doi               10.1039/b107828n
_journal_year                    2002
_chemical_formula_moiety         'C26 H40 N2 O6'
_chemical_formula_sum            'C26 H40 N2 O6'
_chemical_formula_weight         476.62
_chemical_name_common            'Compound 4'
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             18-10-01
_cell_angle_alpha                103.748(5)
_cell_angle_beta                 103.919(5)
_cell_angle_gamma                112.113(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3719(6)
_cell_length_b                   11.2034(6)
_cell_length_c                   13.8449(8)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.4
_cell_volume                     1346.89(17)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
9559 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance ==  36. mm.
Scan angle ==  2.0 deg 1 scans of   30 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta ==    6.30 Omega ==    0.00 Kappa ==    0.00   91 frames
Set 2 Theta ==   -6.30 Kappa == -172.00 Phi   ==    0.00   21 frames
Friedel pairs were averaged. Internal R == 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9559
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   6.816
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.191
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.405
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                2192
_reflns_number_total             6129
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b107828n.txt
_cod_data_source_block           4_(CCDC_number_149251)
_cod_original_cell_volume        1346.9(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114285