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_7114287
_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 H30 N2 O4'
_chemical_formula_sum            'C16 H30 N2 O4'
_chemical_formula_weight         314.43
_chemical_name_common            'Compound 6.2H2O'
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             8-10-01
_cell_angle_alpha                90
_cell_angle_beta                 102.112(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.998(2)
_cell_length_b                   16.728(1)
_cell_length_c                   8.8553(6)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3620.6(4)
_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      173
_diffrn_measurement_details
;
6881 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   80 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta ==    6.30 Omega ==    0.00 Kappa ==    0.00   90 frames
Friedel pairs were averaged. Internal R == 0.06
;
_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  0.060
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6881
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   12.857
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.216
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.716
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1571
_reflns_number_total             4281
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b107828n.txt
_cod_data_source_block           6.2H2O_(CCDC_149253)
_cod_database_code               7114287