1-(4-{[(1,3,3-Trimethylindolin-2-ylidene)methyl]diazenyl}phenyl)ethanone
Gainsford, Graeme J.; Ashraf, Mohamed; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 69 (2013) o1499–; doi:10.1107/S1600536813024124

data_2238677
_publ_section_title
;
 1-(4-{[(1,3,3-Trimethylindolin-2-ylidene)methyl]diazenyl}phenyl)ethanone
;
_journal_coeditor_code           TK5249
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1499
_journal_paper_doi               10.1107/S1600536813024124
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H21 N3 O'
_chemical_formula_moiety         'C20 H21 N3 O'
_chemical_formula_sum            'C20 H21 N3 O'
_chemical_formula_weight         319.40
_chemical_name_systematic
;
1-(4-{[(1,3,3-Trimethylindolin-2-ylidene)methyl]diazenyl}phenyl)ethanone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 99.5834(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8688(2)
_cell_length_b                   6.89500(12)
_cell_length_c                   16.3546(3)
_cell_measurement_reflns_used    4498
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8720
_cell_measurement_theta_min      5.4700
_cell_volume                     1653.28(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2012), PLATON (Spek, 2009) and Mercury
(Macrae <i>et al.</i>,
2006)
;
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9379
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.796
_diffrn_reflns_theta_min         2.740
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.9765P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1634
_reflns_number_total             1803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5249.cif
_cod_data_source_block           I
_cod_original_cell_volume        1653.27(5)
_cod_database_code               2238677
_shelx_hkl_checksum              97346
_shelx_res_checksum              35019
_shelxl_version_number           .000002012