6-Bromo-1'-ethyl-4-(1-ethyl-3,3-dimethyl-1<i>H</i>-indolin-2-ylidenemethyl)-3',3'-dimethylspiro[3,4-dihydro-2<i>H</i>-1-benzopyran-2,2'(3'<i>H</i>)-1'<i>H</i>-indoline], a dicondensed spiropyran
Zhang, Feng; Jin, Dan; Zhang, Yong; Zhang, De-Chun; Acta Crystallographica Section E 61 (2005) o4085–o4087; doi:10.1107/S160053680503624X

data_2207698
_publ_section_title
;6-Bromo-1'-ethyl-4-(1-ethyl-3,3-dimethyl-1<i>H</i>-indolin-2-ylidenemethyl)-3',3'-dimethylspiro[3,4-dihydro-2<i>H</i>-1-benzopyran-2,2'(3'<i>H</i>)-1'<i>H</i>-indoline],
 a dicondensed spiropyran
;
_journal_coeditor_code           WW6438
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4085
_journal_page_last               o4087
_journal_paper_doi               10.1107/S160053680503624X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C33 H37 Br N2 O'
_chemical_formula_moiety         'C33 H37 Br N2 O'
_chemical_formula_sum            'C33 H37 Br N2 O'
_chemical_formula_weight         557.56
_chemical_melting_point          457.0(10)
_chemical_name_systematic
;
6-Bromo-1'-ethyl-4-(1-ethyl-3,3-dimethyl-2,3-dimethyl-1H-indolin-2-
ylidenemethyl)-3',3'-dimethylspiro[3,4-dihydro-2H-1-benzopyran-2,2'(3'H)-
1H-indoline]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.031(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4808(15)
_cell_length_b                   12.0528(15)
_cell_length_c                   20.146(3)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2897.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28220
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7630
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.8582P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                4270
_reflns_number_total             5291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6438.cif
_cod_data_source_block           I
_cod_original_cell_volume        2897.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207698
_cod_database_fobs_code          2207698