Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism
Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang; Acta Crystallographica Section C 76 (2020) 75–86; doi:10.1107/S2053229619016164

data_2021933
_publ_section_title
;
 Structural and theoretical study of four novel norcantharidine
 derivatives: two new cases of conditional isomorphism
;
_journal_coeditor_code           YO3069
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              75
_journal_page_last               86
_journal_paper_doi               10.1107/S2053229619016164
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C14 H11 N O3'
_chemical_formula_moiety         'C14 H11 N O3'
_chemical_formula_sum            'C14 H11 N O3'
_chemical_formula_weight         241.24
_chemical_name_systematic
(3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-3a,4,7,7a-tetrahydro-4,7-epoxy-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
_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   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.612(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.419(4)
_cell_length_b                   8.322(3)
_cell_length_c                   14.342(6)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.45
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_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000), PLATON (Spek, 2009), WinGX2014
(Farrugia, 2012),
DIAMOND (Brandenburg & Putz, 1999) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
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;
SHELXL2016 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
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_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_R_equivalents  0.0557
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         2.167
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            yo3069sup1.cif
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_cod_original_cell_volume        1121.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021933
_cod_database_fobs_code          2021933
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              57604
_shelx_res_checksum              46927