Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores
Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619014360

data_2021799
_publ_section_title
;
 Synthesis and structural study of organic two-photon-absorbing
 cycloalkanone chromophores
;
_journal_coeditor_code           YP3195
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014360
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C27 H34 N2 O'
_chemical_formula_moiety         'C27 H34 N2 O'
_chemical_formula_sum            'C27 H34 N2 O'
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_chemical_name_systematic
;
2,5-Bis[4-(diethylamino)benzylidene]cyclopentanone
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 66.274(2)
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_cell_length_b                   13.3132(17)
_cell_length_c                   14.9575(19)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
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_cell_volume                     2251.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015a)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015a)
;
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;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0282
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
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_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0776P)^2^+0.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                11331
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3195sup1.cif
_cod_data_source_block           II
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_cod_database_fobs_code          2021799
_shelx_estimated_absorpt_t_min   0.979
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_shelx_hkl_checksum              36305
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_shelxl_version_number           .2013