Synthesis, structure, and stability of a novel 2H-azirine under pressure
Cabrera, Alexa; Safari, Fatemah; Kumar, Ravhi; Zhu, Haoran; Ahart, Muhtar; Liu, Zhenxian; Driver, Tom G.; Hemley, Russell J.; CrystEngComm 27 (2025) 1248–1255; doi:10.1039/D4CE00937A

data_7249893
_publ_section_title
;
 Synthesis, structure, and stability of a novel 2H-azirine under pressure
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1248
_journal_page_last               1255
_journal_paper_doi               10.1039/D4CE00937A
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_sum            'C14 H11 N'
_chemical_formula_weight         193.24
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5963(5)
_cell_length_b                   18.5963(5)
_cell_length_c                   5.7039(2)
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    278(2)
_cell_measurement_theta_max      78.6490
_cell_measurement_theta_min      4.7440
_cell_volume                     1708.27(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      278(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22535
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.395
_diffrn_reflns_theta_min         4.756
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                1801
_reflns_number_total             2436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00937a2.cif
_cod_data_source_block           23-Diphenyl-2H-azirine
_cod_depositor_comments          'Adding full bibliography for 7249893.cif.'
_cod_original_cell_volume        1708.27(11)
_cod_database_code               7249893
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              86620