[4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide
Morris, LaQuze L.; Alvarado, Clarisa A.; Goncalves, Julia M.; Singh, Ravi P.; Lovely, Carl J.; Yousufuddin, Muhammed; IUCrData 5 (2020) x200078–; doi:10.1107/S2414314620000784

data_1557176
_publ_section_title
;
 [4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide
;
_journal_coeditor_code           BV4028
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200078
_journal_paper_doi               10.1107/S2414314620000784
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C25 H22 N2 O2 Se'
_chemical_formula_moiety         'C25 H22 N2 O2 Se'
_chemical_formula_sum            'C25 H22 N2 O2 Se'
_chemical_formula_weight         461.40
_chemical_name_systematic
'[4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.356(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.209(7)
_cell_length_b                   6.343(3)
_cell_length_c                   27.080(14)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.46
_cell_volume                     2207.5(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0440P)^2^+0.3647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3448
_reflns_number_total             5498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4028sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2207.4(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557176
_cod_database_fobs_code          1557176
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.846
_shelx_hkl_checksum              23975
_shelx_res_checksum              51528