The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
Barrientos, Claudio; Squella, Juan Arturo; Moris, Silvana; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 459–461; doi:10.1515/ncrs-2023-0034

data_8107467
_publ_section_title
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 The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              459
_journal_page_last               461
_journal_paper_doi               10.1515/ncrs-2023-0034
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C27 H21 N O4'
_chemical_formula_sum            'C27 H21 N O4'
_chemical_formula_weight         423.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                89.3300(10)
_cell_angle_beta                 79.7070(10)
_cell_angle_gamma                67.5220(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3476(2)
_cell_length_b                   7.4894(2)
_cell_length_c                   20.5137(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.99
_cell_measurement_theta_min      3.06
_cell_volume                     1024.31(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38014
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.024
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0998P)^2^+0.1125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5031
_reflns_number_total             7063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0034_suppl.cif
_cod_data_source_block           4_nbpy
_cod_database_code               8107467
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.968
_exptl_absorpt_special_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.9361.
The \l/2 correction factor is Not present.
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_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
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_shelx_res_checksum              66399
_shelx_hkl_checksum              55422
_olex2_submission_special_instructions 'No special instructions were received'