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_7114286
_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         'C16 H26 N2 O2'
_chemical_formula_sum            'C16 H26 N2 O2'
_chemical_formula_weight         278.40
_chemical_name_common            'Compound 6'
_chemical_name_systematic        ' ?'
_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'
_audit_creation_date             31-08-00
_cell_angle_alpha                90
_cell_angle_beta                 101.231(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9221(7)
_cell_length_b                   19.696(1)
_cell_length_c                   13.3065(8)
_cell_measurement_temperature    294
_cell_volume                     3321.8(3)
_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
;
13557 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   40 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  107 frames
Set 2 Theta ==   -6.30 Kappa == -172.00 Phi   ==    0.00   28 frames
Friedel pairs were averaged. Internal R == 0.05
;
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13557
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.11
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.600
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     361
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.231
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.259
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                1891
_reflns_number_total             7807
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b107828n.txt
_cod_data_source_block           st680_(CCDC_number_149252)
_cod_original_cell_volume        3321.9(7)
_cod_database_code               7114286