1-Ethyl-3,3-dimethylspiro[indoline-2,8′-phenaleno[1,9-fg]chromene]
Zhu., Xiaoming; Jiang, Zhen; Liu, Zhiqiang; IUCrData 9 (2024) x240137–; doi:10.1107/S2414314624001378

data_1570997
_publ_section_title
;
 1-Ethyl-3,3-dimethylspiro[indoline-2,8&#x2032;-phenaleno[1,9-fg]chromene]
;
_journal_coeditor_code           HB4461
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x240137
_journal_paper_doi               10.1107/S2414314624001378
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C30 H25 N O'
_chemical_formula_moiety         'C30 H25 N O'
_chemical_formula_sum            'C30 H25 N O'
_chemical_formula_weight         415.51
_chemical_name_systematic
;
1-Ethyl-3,3-dimethylspiro[indoline-2,8'-phenaleno[1,9-<i>fg</i>]chromene]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   27.8745(9)
_cell_length_b                   83.475(3)
_cell_length_c                   7.5368(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      3.34
_cell_volume                     17536.8(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       102
_diffrn_reflns_limit_k_min       -102
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            48787
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.318
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.122
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2576 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.05(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+4.5797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                7093
_reflns_number_total             7883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4461.cif
_cod_data_source_block           I
_cod_original_cell_volume        17536.7(10)
_cod_database_code               1570997
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              55266
_shelx_res_checksum              16604