data_2010613
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  233
_journal_page_last  234
_publ_section_title
;
Cyclomicrobuxine monohydrate
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Atta-ur-Rahman'
  'Choudhary, M. Iqbal'
  'Parveen, Shehnaz'
  'Ayatollahi, Syed Abdul Majid'
_chemical_name_common  ' Cyclomicrobuxine '
_chemical_formula_moiety  'C25 H39 N O2 , H2O'
_chemical_formula_sum  'C25 H41 N O3'
_chemical_formula_iupac  'C25 H39 N O2 , H2O'
_chemical_formula_weight  403.59
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.1333(8)
_cell_length_b  24.365(3)
_cell_length_c  8.0681(6)
_cell_angle_alpha  90.00
_cell_angle_beta  108.496(8)
_cell_angle_gamma  90.00
_cell_volume  1143.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.172
_diffrn_ambient_temperature  293.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .9274(8)  -.08845(19)  .9604(6)  .0750(15) Uani d . 1 . . O
  H1 1.0012  -.0607  .9569  .113 Uiso calc R 1 . . H
  O2  .5150(9)  .02603(19)  .7301(7)  .0743(13) Uani d . 1 . . O
  N1  -.0547(9)  -.39785(19)  -.0391(6)  .0494(12) Uani d . 1 . . N
  C1  .3067(10)  -.2637(2)  .0788(7)  .0483(13) Uani d . 1 . . C
  H1A  .3051  -.2303  .0131  .058 Uiso calc R 1 . . H
  H1B  .4592  -.2797  .1084  .058 Uiso calc R 1 . . H
  C2  .1301(12)  -.3039(2)  -.0320(7)  .0553(15) Uani d . 1 . . C
  H2A  .1726  -.3137  -.1342  .066 Uiso calc R 1 . . H
  H2B  -.0186  -.2860  -.0720  .066 Uiso calc R 1 . . H
  C3  .1091(10)  -.3568(2)  .0671(7)  .0428(12) Uani d . 1 . . C
  H3  .2610  -.3742  .1016  .051 Uiso calc R 1 . . H
  C4  .0631(9)  -.3416(2)  .2352(6)  .0386(11) Uani d . 1 . . C
  C5  .2451(8)  -.30313(19)  .3467(6)  .0344(10) Uani d . 1 . . C
  H5  .3923  -.3214  .3609  .041 Uiso calc R 1 . . H
  C6  .2396(10)  -.2928(2)  .5323(6)  .0419(12) Uani d . 1 . . C
  H6A  .0919  -.2775  .5281  .050 Uiso calc R 1 . . H
  H6B  .2608  -.3271  .5965  .050 Uiso calc R 1 . . H
  C7  .4298(9)  -.2530(2)  .6234(6)  .0423(12) Uani d . 1 . . C
  H7A  .5744  -.2662  .6134  .051 Uiso calc R 1 . . H
  H7B  .4445  -.2512  .7465  .051 Uiso calc R 1 . . H
  C8  .3798(8)  -.19572(19)  .5433(6)  .0328(10) Uani d . 1 . . C
  H8  .2389  -.1832  .5642  .039 Uiso calc R 1 . . H
  C9  .3270(8)  -.1963(2)  .3415(6)  .0349(10) Uani d . 1 . . C
  C10  .2510(8)  -.2504(2)  .2454(6)  .0362(10) Uani d . 1 . . C
  C11  .4589(9)  -.1557(2)  .2610(6)  .0434(12) Uani d . 1 . . C
  H11A  .5897  -.1752  .2466  .052 Uiso calc R 1 . . H
  H11B  .3589  -.1464  .1449  .052 Uiso calc R 1 . . H
  C12  .5485(9)  -.1018(2)  .3571(6)  .0438(12) Uani d . 1 . . C
  H12A  .7119  -.0988  .3744  .053 Uiso calc R 1 . . H
  H12B  .4726  -.0713  .2844  .053 Uiso calc R 1 . . H
  C13  .5086(8)  -.09750(18)  .5351(6)  .0334(10) Uani d . 1 . . C
  C14  .5673(8)  -.15371(18)  .6329(6)  .0326(10) Uani d . 1 . . C
  C15  .5748(10)  -.1375(2)  .8192(6)  .0426(12) Uani d . 1 . . C
  H15A  .4206  -.1350  .8272  .051 Uiso calc R 1 . . H
  H15B  .6612  -.1643  .9036  .051 Uiso calc R 1 . . H
  C16  .6941(9)  -.0812(2)  .8527(7)  .0470(12) Uani d . 1 . . C
  H16  .6139  -.0568  .9107  .056 Uiso calc R 1 . . H
  C17  .6778(9)  -.0581(2)  .6702(7)  .0412(12) Uani d . 1 . . C
  H17  .8296  -.0624  .6558  .049 Uiso calc R 1 . . H
  C18  .2601(9)  -.0792(2)  .5063(7)  .0491(13) Uani d . 1 . . C
  H18A  .2367  -.0434  .4542  .074 Uiso calc R 1 . . H
  H18B  .2316  -.0780  .6166  .074 Uiso calc R 1 . . H
  H18C  .1564  -.1048  .4303  .074 Uiso calc R 1 . . H
  C19  .0762(8)  -.2070(2)  .2362(6)  .0398(11) Uani d . 1 . . C
  H19A  -.0312  -.2131  .3004  .048 Uiso calc R 1 . . H
  H19B  .0130  -.1876  .1265  .048 Uiso calc R 1 . . H
  C20  .6165(10)  .0024(2)  .6466(7)  .0489(13) Uani d . 1 . . C
  C21  .6887(14)  .0311(3)  .5068(9)  .075(2) Uani d . 1 . . C
  H21A  .6477  .0692  .5034  .113 Uiso calc R 1 . . H
  H21B  .6123  .0145  .3955  .113 Uiso calc R 1 . . H
  H21C  .8520  .0278  .5326  .113 Uiso calc R 1 . . H
  C22  -.1114(10)  -.3597(2)  .2815(8)  .0513(13) Uani d . 1 . . C
  H22A  -.1276  -.3490  .3876  .062 Uiso calc R 1 . . H
  H22B  -.2185  -.3833  .2081  .062 Uiso calc R 1 . . H
  C23  .8070(9)  -.1740(2)  .6385(7)  .0450(12) Uani d . 1 . . C
  H23A  .8514  -.2043  .7181  .067 Uiso calc R 1 . . H
  H23B  .9162  -.1447  .6772  .067 Uiso calc R 1 . . H
  H23C  .8029  -.1856  .5238  .067 Uiso calc R 1 . . H
  C24  -.2753(12)  -.3756(3)  -.1430(9)  .073(2) Uani d . 1 . . C
  H24A  -.3226  -.3478  -.0771  .109 Uiso calc R 1 . . H
  H24B  -.3877  -.4044  -.1725  .109 Uiso calc R 1 . . H
  H24C  -.2615  -.3597  -.2481  .109 Uiso calc R 1 . . H
  C25  .0499(14)  -.4287(3)  -.1517(9)  .0691(19) Uani d . 1 . . C
  H25A  -.0604  -.4541  -.2225  .104 Uiso calc R 1 . . H
  H25B  .1815  -.4485  -.0802  .104 Uiso calc R 1 . . H
  H25C  .0966  -.4036  -.2257  .104 Uiso calc R 1 . . H
  O3  .1742(9)  .00264(19)  .9091(8)  .0832(16) Uani d . 1 . . O
  H31  .2863  .0024  .8749  .094 Uiso d . 1 . . H
  H32  .1539  .0350  .9280  .094 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .072(3)  .057(3)  .068(3)  -.021(2)  -.018(2)  .018(2)
  O2  .087(3)  .045(2)  .097(4)  .009(2)  .039(3)  -.007(2)
  N1  .061(3)  .045(3)  .040(2)  -.001(2)  .013(2)  -.0032(19)
  C1  .068(4)  .044(3)  .040(3)  -.008(3)  .028(3)  -.003(2)
  C2  .082(4)  .053(4)  .033(3)  -.010(3)  .020(3)  -.001(2)
  C3  .054(3)  .038(3)  .038(3)  .002(2)  .016(2)  -.002(2)
  C4  .043(3)  .036(3)  .038(3)  .001(2)  .014(2)  .002(2)
  C5  .040(3)  .035(2)  .032(2)  .006(2)  .016(2)  .000(2)
  C6  .056(3)  .041(3)  .033(2)  -.003(2)  .020(2)  .005(2)
  C7  .056(3)  .044(3)  .027(2)  -.002(2)  .014(2)  .006(2)
  C8  .035(2)  .036(2)  .032(2)  .004(2)  .0157(19)  .0036(18)
  C9  .036(2)  .039(3)  .031(2)  .005(2)  .0120(19)  .006(2)
  C10  .042(3)  .040(3)  .028(2)  .001(2)  .0140(19)  .0023(19)
  C11  .050(3)  .049(3)  .034(2)  .005(2)  .018(2)  .009(2)
  C12  .050(3)  .043(3)  .040(3)  -.007(2)  .016(2)  .006(2)
  C13  .034(2)  .031(2)  .038(2)  .002(2)  .014(2)  .004(2)
  C14  .036(3)  .029(2)  .035(2)  .002(2)  .0137(19)  .0070(18)
  C15  .050(3)  .043(3)  .036(2)  .006(2)  .014(2)  .001(2)
  C16  .054(3)  .041(3)  .042(3)  .004(2)  .009(2)  .005(2)
  C17  .043(3)  .038(3)  .042(3)  -.002(2)  .012(2)  .004(2)
  C18  .040(3)  .044(3)  .060(3)  .006(2)  .012(2)  .005(3)
  C19  .041(3)  .035(3)  .040(3)  .003(2)  .007(2)  .005(2)
  C20  .054(3)  .032(3)  .053(3)  .003(2)  .007(3)  .000(2)
  C21  .109(6)  .046(4)  .065(4)  -.014(4)  .019(4)  .011(3)
  C22  .058(3)  .049(3)  .052(3)  -.009(3)  .024(3)  -.006(3)
  C23  .040(3)  .042(3)  .053(3)  .008(2)  .015(2)  .006(2)
  C24  .072(5)  .071(5)  .058(4)  .002(4)  -.004(3)  -.003(3)
  C25  .100(6)  .051(4)  .062(4)  -.006(4)  .033(4)  -.011(3)
  O3  .094(4)  .045(3)  .129(4)  -.007(2)  .061(3)  -.013(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C16 . 1.430(6) y
  O2 C20 . 1.200(7) y
  N1 C24 . 1.452(8) y
  N1 C25 . 1.473(8) y
  N1 C3 . 1.482(7) y
  C1 C2 . 1.522(8) n
  C1 C10 . 1.523(7) n
  C2 C3 . 1.543(7) n
  C3 C4 . 1.517(7) n
  C4 C22 . 1.317(7) y
  C4 C5 . 1.515(7) n
  C5 C6 . 1.529(6) n
  C5 C10 . 1.530(6) n
  C6 C7 . 1.514(7) n
  C7 C8 . 1.528(7) n
  C8 C14 . 1.538(7) n
  C8 C9 . 1.556(6) n
  C9 C10 . 1.525(7) y
  C9 C19 . 1.526(7) y
  C9 C11 . 1.545(7) n
  C10 C19 . 1.490(7) y
  C11 C12 . 1.536(7) n
  C12 C13 . 1.535(6) n
  C13 C18 . 1.533(7) n
  C13 C14 . 1.565(6) n
  C13 C17 . 1.572(7) n
  C14 C23 . 1.538(7) n
  C14 C15 . 1.541(7) n
  C15 C16 . 1.539(8) n
  C16 C17 . 1.550(7) n
  C17 C20 . 1.517(7) n
  C20 C21 . 1.507(9) n