2-Amino-5-[4-(octylamino)phenyl]cyclohepta-2,4,6-trien-1-one
Kubo, Kanji; Matsumoto, Taisuke; Katahira, Kouki; Mori, Akira; Acta Crystallographica Section E 61 (2005) o2750–o2752; doi:10.1107/S1600536805023792

data_2206378
_publ_section_title
;
 2-Amino-5-[4-(octylamino)phenyl]cyclohepta-2,4,6-trien-1-one
;
_journal_coeditor_code           CF6449
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2750
_journal_page_last               o2752
_journal_paper_doi               10.1107/S1600536805023792
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H28 N2 O'
_chemical_formula_moiety         'C21 H28 N2 O'
_chemical_formula_sum            'C21 H28 N2 O'
_chemical_formula_weight         324.46
_chemical_name_systematic
;
2-Amino-5-[4-(octylamino)phenyl]cyclohepta-2,4,6-trien-1-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                77.200(14)
_cell_angle_beta                 77.262(14)
_cell_angle_gamma                80.658(14)
_cell_formula_units_Z            4
_cell_length_a                   7.691(2)
_cell_length_b                   14.882(4)
_cell_length_c                   16.948(5)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1831.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Version 1.3; Bruno <i>et
al.</i>, 2002)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22067
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       16E1(6)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8285
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0015Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                3759
_reflns_number_total             8302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6449.cif
_cod_data_source_block           I
_cod_original_cell_volume        1832.0(9)
_cod_database_code               2206378